From 2c9093f345c03faedb92347073a3dbb6d9fa8e5f Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 16:24:53 -0400 Subject: [PATCH 01/22] Put the numbers of reaction entries in ascending orger --- .../Surface_Abstraction/training/reactions.py | 10 +++---- .../training/reactions.py | 18 +++++------ .../training/reactions.py | 18 +++++------ .../training/reactions.py | 4 +-- .../training/reactions.py | 2 +- .../training/reactions.py | 2 +- .../training/reactions.py | 6 ++-- .../training/reactions.py | 30 +++++++++---------- .../training/reactions.py | 4 +-- .../training/reactions.py | 8 ++--- .../training/reactions.py | 22 +++++++------- .../training/reactions.py | 2 +- 12 files changed, 63 insertions(+), 63 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index da2f0f3774..1a85010b29 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 24, + index = 1, label = "CH2X_1 + HOX_3 <=> CH3X_4 + OX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -30,7 +30,7 @@ ) entry( - index = 26, + index = 2, label = "CHX_1 + HOX_3 <=> CH2X_4 + OX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -52,7 +52,7 @@ #Delgado has this reaction as exothermic. However, our own thermo has this reaction as endothermic. removing and replacing with reverse direction, R28. #entry( -# index = 27, +# index = 3, # label = "OX_5 + CHX_4 <=> HOX_3 + CX_1 ", # degeneracy = 1, # kinetics = SurfaceArrhenius( @@ -73,7 +73,7 @@ #) entry( - index = 28, + index = 4, label = "HOX_3 + CX_1 <=> OX_5 + CHX_4 ", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -94,7 +94,7 @@ ) entry( - index = 39, + index = 5, label = "O* + HCO* <=> OH* + CO*", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 04df8e3bc0..d186254157 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -8,9 +8,9 @@ training set for generating rate rules to populate this kinetics family. """ -#reverse of 16, below +#reverse of 2, below entry( - index = 34, + index = 1, label = "H2O* + O* <=> OH_2* + OH_4*", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -30,10 +30,10 @@ metal = "Ni", ) -# reverse of 34, above +# reverse of 1, above # This entry is in reverse direction for family # entry( -# index = 16, +# index = 2, # label = "OH_2* + OH_4* <=> H2O* + O*", # degeneracy = 2, # kinetics = SurfaceArrhenius( @@ -56,7 +56,7 @@ # ) entry( - index = 21, + index = 3, label = "CH4* + O* <=> CH3* + OH_4*", degeneracy = 4, kinetics = SurfaceArrhenius( @@ -77,7 +77,7 @@ ) entry( - index = 40, + index = 4, label = "OH_2* + HCO* <=> H2O* + CO*", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -100,7 +100,7 @@ ) entry( - index = 41, + index = 5, label = "HCOO_1* + HCO* <=> HCOOH* + CO*", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -123,7 +123,7 @@ ) entry( - index = 45, + index = 6, label = "CH3O* + HCO* <=> CH3OH* + CO*", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -146,7 +146,7 @@ ) entry( - index = 46, + index = 7, label = "CH3O* + HCOO_5* <=> HCOOCH3* + O*", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py index 899ab3d04d..6ffb56dda2 100644 --- a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ # entry( -# index = 11, +# index = 1, # label = "COOH* + X_5 <=> CO2_2* + H*", # degeneracy = 2, # kinetics = SurfaceArrhenius( @@ -34,7 +34,7 @@ #reverse of 11 # in the forward direction of family direction entry( - index = 45, + index = 2, label = "CO2_2* + H* <=> COOH* + X_5", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -55,7 +55,7 @@ ) entry( - index = 17, + index = 3, label = "CO2* + H* <=> HCOO* + X_5", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -78,7 +78,7 @@ ) entry( - index = 20, + index = 4, label = "HCOOH* + H* <=> CH3O2_2* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -101,7 +101,7 @@ ) entry( - index = 23, + index = 5, label = "CH2O* + OH* <=> CH3O2* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -126,7 +126,7 @@ ) entry( - index = 24, + index = 6, label = "CH2O* + H* <=> CH3O_1* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -150,7 +150,7 @@ ) entry( - index = 31, + index = 7, label = "CH2O_2* + H* <=> CH2OH* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -174,7 +174,7 @@ ) entry( - index = 47, + index = 8, label = "CH3O_5* + CH2O* <=> H2COOCH3* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -198,7 +198,7 @@ ) entry( - index = 48, + index = 9, label = "HCOOCH3* + H* <=> H2COOCH3_2* + X_5", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py index 9ab134b3b0..9d59c12806 100644 --- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 43, + index = 1, label = "HCOOH* + HCO* <=> CH3O2* + CO*", kinetics = SurfaceArrhenius( A = (1.814e16, 'm^2/(mol*s)'), @@ -32,7 +32,7 @@ ) entry( - index = 44, + index = 2, label = "CH2O* + HCO* <=> CH3O* + CO*", kinetics = SurfaceArrhenius( A = (3.398e17, 'm^2/(mol*s)'), diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index 9f5dcf2a6f..f8d944c516 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -53,7 +53,7 @@ ) # entry( -# index = 6, +# index = 3, # label = "HX_4 + HOX_1 <=> H2O + Ni_3 + Ni_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 4743daadbb..699cadad4e 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -8,7 +8,7 @@ training set for generating rate rules to populate this kinetics family. """ entry( - index = 48, + index = 1, label = "NO + Pt <=> NO_X", degeneracy = 1, kinetics = StickingCoefficient( diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index b505bf30e9..7f77f83638 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 5, + index = 1, label = "H2O + X <=> H2OX", kinetics = StickingCoefficient( A = 1.0E-1, @@ -29,7 +29,7 @@ ) entry( - index = 7, + index = 2, label = "CO2 + X <=> CO2X", kinetics = StickingCoefficient( A = 7.0E-6, @@ -49,7 +49,7 @@ ) entry( - index = 11, + index = 3, label = "CH4 + X <=> CH4X", kinetics = StickingCoefficient( A = 8.0E-3, diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index de58588e1f..4c344ebdb3 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -30,7 +30,7 @@ ) entry( - index = 4, + index = 2, label = "HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -51,7 +51,7 @@ ) entry( - index = 10, + index = 3, label = "OCX_3 + HOX_5 <=> HOCXO_1 + Ni_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -75,7 +75,7 @@ ) entry( - index = 9, + index = 4, label = "NH2_X + Ni_4 <=> NHX_1 + HX_5", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -98,7 +98,7 @@ ) entry( - index = 11, + index = 5, label = "NHX_2 + Ni_4 <=> NX + HX_5", kinetics = SurfaceArrhenius( A = (6.213e19, 'cm^2/(mol*s)'), @@ -120,7 +120,7 @@ ) entry( - index = 16, + index = 6, label = "CH2X_3 + HX_5 <=> CH3X_1 + Ni_4", degeneracy = 3, kinetics = SurfaceArrhenius( @@ -142,7 +142,7 @@ entry( - index = 18, + index = 7, label = "CHX_3 + HX_5 <=> CH2X_1 + Ni_4", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -164,7 +164,7 @@ #Delgado has this reaction as exothermic. However, our own thermo has this reaction as endothermic. removing and replacing with reverse direction, R20. #entry( -# index = 19, +# index = 8, # label = "CHX_1 + Ni_4 <=> CX_3 + HX_5", # degeneracy = 1, # kinetics = SurfaceArrhenius( @@ -185,7 +185,7 @@ #) entry( - index = 20, + index = 9, label = "CX_3 + HX_5 <=> CHX_1 + Ni_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -206,7 +206,7 @@ ) entry( - index = 28, + index = 10, label = "HCOO* + Ni_4 <=> HCO* + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -230,7 +230,7 @@ ) # entry( -# index = 31, +# index = 11, # label = "HCOH* + HX_5 <=> CH2OH* + Ni_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( @@ -255,7 +255,7 @@ entry( - index = 32, + index = 12, label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -276,7 +276,7 @@ ) entry( - index = 15, + index = 13, label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -300,7 +300,7 @@ ) entry( - index = 36, + index = 14, label = "CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -324,7 +324,7 @@ ) entry( - index = 48, + index = 15, label = "CXHO_1 + Ni_4 <=> OCX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -345,7 +345,7 @@ ) entry( - index = 26, + index = 16, label = "OCX_3 + HX_5 <=> CXHO_1 + Ni_4", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py index 1289683c2a..847b415594 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 27, + index = 1, label = "CO* + H* <=> COH* + Cu", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -33,7 +33,7 @@ ) entry( - index = 29, + index = 2, label = "HCO* + H* <=> HCOH* + Cu", degeneracy = 4, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py index a7df6fa978..2c82ab2ffe 100644 --- a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 9, + index = 1, label = "CO* + O* <=> CO2* + X_4", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -32,9 +32,9 @@ metal = "Cu", ) -# duplicate of 9 +# duplicate of 1 # entry( -# index = 42, +# index = 2, # label = "CO2* + X_4 <=> CO* + O*", # kinetics = SurfaceArrhenius( # A = (4.64E19, 'm^2/(mol*s)'), @@ -54,7 +54,7 @@ # ) entry( - index = 35, + index = 3, label = "HCOOH* + X_4 <=> HCOH* + O*", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 02ce76193e..6e7b1695c3 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 7, + index = 1, label = "NH3_X + X_4 <=> NH2_X + H*", degeneracy = 3, kinetics = SurfaceArrhenius( @@ -32,7 +32,7 @@ ) entry( - index = 12, + index = 2, label = "CH4* + X_4 <=> CH3* + H*", degeneracy = 4, kinetics = SurfaceArrhenius( @@ -53,7 +53,7 @@ ) entry( - index = 13, + index = 3, label = "COOH* + H* <=> HCOOH* + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -76,7 +76,7 @@ ) entry( - index = 14, + index = 4, label = "H2O* + X_4 <=> OH* + H*", degeneracy = 2, kinetics = SurfaceArrhenius( @@ -98,9 +98,9 @@ metal = "Cu", ) -#duplicate of 14 +#duplicate of 4 # entry( -# index = 29, +# index = 5, # label = "H2O* + X_4 <=> OH* + H*", # kinetics = SurfaceArrhenius( # A = (3.67E17, 'm^2/(mol*s)'), @@ -120,7 +120,7 @@ # ) entry( - index = 19, + index = 6, label = "HCOO* + H* <=> HCOOH_1* + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -143,7 +143,7 @@ ) entry( - index = 25, + index = 7, label = "CH3O* + H* <=> CH3OH_2* + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -166,7 +166,7 @@ ) entry( - index = 30, + index = 8, label = "HCO* + H* <=> CH2O* + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -189,7 +189,7 @@ ) entry( - index = 33, + index = 9, label = "CH2OH* + H* <=> CH3OH_1* + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( @@ -212,7 +212,7 @@ ) entry( - index = 34, + index = 10, label = "HCOOH_2* + X_4 <=> HCO* + OH_2*", degeneracy = 1, kinetics = SurfaceArrhenius( diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py index 3f21cb2f4c..490c88d1e3 100644 --- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py @@ -9,7 +9,7 @@ """ entry( - index = 12, + index = 1, label = "COOH* + OH* <=> CO2* + H2O*", degeneracy = 1, kinetics = SurfaceArrhenius( From b685b20f4e2eaca9b70afb72037639fcb0b8036b Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 16:30:26 -0400 Subject: [PATCH 02/22] Revised the labels of the empty sites from Pt, Ni or Cu to X in some kinetics families. (Surface_Adsorption_Dissociative, Surface_Adsorption_Single, Surface_Dissociation and Surface_Dissociation_Beta) --- .../training/dictionary.txt | 4 +-- .../training/reactions.py | 6 ++-- .../training/dictionary.txt | 2 +- .../training/reactions.py | 2 +- .../training/dictionary.txt | 2 +- .../training/reactions.py | 32 +++++++++---------- .../training/dictionary.txt | 2 +- .../training/reactions.py | 4 +-- 8 files changed, 27 insertions(+), 27 deletions(-) diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt index 2f4945a83c..19da83fcb7 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt @@ -1,7 +1,7 @@ -Ni_3 +X_3 1 *3 X u0 p0 c0 -Ni_4 +X_4 1 *4 X u0 p0 c0 H2 diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index f8d944c516..9de35f2a2f 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -10,7 +10,7 @@ entry( index = 1, - label = "H2 + Ni_3 + Ni_4 <=> HX_3 + HX_4", + label = "H2 + X_3 + X_4 <=> HX_3 + HX_4", degeneracy = 2, kinetics = StickingCoefficient( A = 3e-2, @@ -31,7 +31,7 @@ entry( index = 2, - label = "H2 + Ni_3 + Ni_4 <=> HX_3 + HX_4", + label = "H2 + X_3 + X_4 <=> HX_3 + HX_4", degeneracy = 2, kinetics = StickingCoefficient( A = 0.046, @@ -54,7 +54,7 @@ # entry( # index = 3, -# label = "HX_4 + HOX_1 <=> H2O + Ni_3 + Ni_4", +# label = "HX_4 + HOX_1 <=> H2O + X_3 + X_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A = (4.02e14, 'm^2/(mol*s)'), diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt index 65450d01ae..a7b92db66a 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt @@ -2,7 +2,7 @@ NO 1 *1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -Pt +X 1 *2 X u0 p0 c0 NO_X diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 699cadad4e..b572fdf5c2 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -9,7 +9,7 @@ """ entry( index = 1, - label = "NO + Pt <=> NO_X", + label = "NO + X <=> NO_X", degeneracy = 1, kinetics = StickingCoefficient( A = 0.85, diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index bcff6e36ae..175128632d 100644 --- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt @@ -4,7 +4,7 @@ CH2X_3 3 H u0 p0 {1,S} 4 *3 X u0 p0 {1,D} -Ni_4 +X_4 1 *4 X u0 p0 c0 CH3X_1 diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 4c344ebdb3..c054248acb 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -10,7 +10,7 @@ entry( index = 1, - label = "OCX_3 + HOX_5 <=> HOCXO_1 + Ni_4", + label = "OCX_3 + HOX_5 <=> HOCXO_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(4.02E14, 'm^2/(mol*s)'), @@ -31,7 +31,7 @@ entry( index = 2, - label = "HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5", + label = "HOCXO_1 + X_4 <=> OCX_3 + HOX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.46E20, 'm^2/(mol*s)'), @@ -52,7 +52,7 @@ entry( index = 3, - label = "OCX_3 + HOX_5 <=> HOCXO_1 + Ni_4", + label = "OCX_3 + HOX_5 <=> HOCXO_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.586e16, 'm^2/(mol*s)'), @@ -76,7 +76,7 @@ entry( index = 4, - label = "NH2_X + Ni_4 <=> NHX_1 + HX_5", + label = "NH2_X + X_4 <=> NHX_1 + HX_5", degeneracy = 2, kinetics = SurfaceArrhenius( A = (2.718e22, 'cm^2/(mol*s)'), @@ -99,7 +99,7 @@ entry( index = 5, - label = "NHX_2 + Ni_4 <=> NX + HX_5", + label = "NHX_2 + X_4 <=> NX + HX_5", kinetics = SurfaceArrhenius( A = (6.213e19, 'cm^2/(mol*s)'), n = 0, @@ -121,7 +121,7 @@ entry( index = 6, - label = "CH2X_3 + HX_5 <=> CH3X_1 + Ni_4", + label = "CH2X_3 + HX_5 <=> CH3X_1 + X_4", degeneracy = 3, kinetics = SurfaceArrhenius( A=(3.09E19, 'm^2/(mol*s)'), @@ -143,7 +143,7 @@ entry( index = 7, - label = "CHX_3 + HX_5 <=> CH2X_1 + Ni_4", + label = "CHX_3 + HX_5 <=> CH2X_1 + X_4", degeneracy = 2, kinetics = SurfaceArrhenius( A=(9.77E20, 'm^2/(mol*s)'), @@ -165,7 +165,7 @@ #Delgado has this reaction as exothermic. However, our own thermo has this reaction as endothermic. removing and replacing with reverse direction, R20. #entry( # index = 8, -# label = "CHX_1 + Ni_4 <=> CX_3 + HX_5", +# label = "CHX_1 + X_4 <=> CX_3 + HX_5", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A=(9.88E16, 'm^2/(mol*s)'), @@ -186,7 +186,7 @@ entry( index = 9, - label = "CX_3 + HX_5 <=> CHX_1 + Ni_4", + label = "CX_3 + HX_5 <=> CHX_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.70E20, 'm^2/(mol*s)'), @@ -207,7 +207,7 @@ entry( index = 10, - label = "HCOO* + Ni_4 <=> HCO* + OX_3", + label = "HCOO* + X_4 <=> HCO* + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( A=(8.733e16, 'm^2/(mol*s)'), @@ -231,7 +231,7 @@ # entry( # index = 11, -# label = "HCOH* + HX_5 <=> CH2OH* + Ni_4", +# label = "HCOH* + HX_5 <=> CH2OH* + X_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A=(1.257e17, 'm^2/(mol*s)'), @@ -256,7 +256,7 @@ entry( index = 12, - label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", + label = "HOX_1 + X_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(2.25E16, 'm^2/(mol*s)'), @@ -277,7 +277,7 @@ entry( index = 13, - label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", + label = "HOX_1 + X_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(7.452e17, 'm^2/(mol*s)'), @@ -301,7 +301,7 @@ entry( index = 14, - label = "CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3", + label = "CH3O2* + X_4 <=> CH2OH*_2 + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.864e18, 'm^2/(mol*s)'), @@ -325,7 +325,7 @@ entry( index = 15, - label = "CXHO_1 + Ni_4 <=> OCX_3 + HX_5", + label = "CXHO_1 + X_4 <=> OCX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(3.71E17, 'm^2/(mol*s)'), @@ -346,7 +346,7 @@ entry( index = 16, - label = "OCX_3 + HX_5 <=> CXHO_1 + Ni_4", + label = "OCX_3 + HX_5 <=> CXHO_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(3.140e17, 'm^2/(mol*s)'), diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt index 77cfd85114..0037795972 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt @@ -15,7 +15,7 @@ HCOH* 4 *4 H u0 p0 c0 {1,S} 5 *1 X u0 p0 c0 {2,D} -Cu +X 1 *5 X u0 p0 c0 CO* diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py index 847b415594..fce0e7fe9d 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py @@ -10,7 +10,7 @@ entry( index = 1, - label = "CO* + H* <=> COH* + Cu", + label = "CO* + H* <=> COH* + X", degeneracy = 1, kinetics = SurfaceArrhenius( A = (3.799e17, 'm^2/(mol*s)'), @@ -34,7 +34,7 @@ entry( index = 2, - label = "HCO* + H* <=> HCOH* + Cu", + label = "HCO* + H* <=> HCOH* + X", degeneracy = 4, kinetics = SurfaceArrhenius( A = (3.048e17, 'm^2/(mol*s)'), From 5c7cf05253c03686737a770cf49a53ca11be6e04 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 17:04:35 -0400 Subject: [PATCH 03/22] add training reactions from Duan_Ni111 and Duan_Ni211 libraries --- .../training/dictionary.txt | 99 +++++++------- .../training/reactions.py | 126 ++++++++++++++++++ .../training/dictionary.txt | 14 +- .../training/reactions.py | 63 +++++++++ 4 files changed, 246 insertions(+), 56 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index 175128632d..ab0e730045 100644 --- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt @@ -1,74 +1,74 @@ CH2X_3 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *3 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} X_4 1 *4 X u0 p0 c0 CH3X_1 -1 *1 C u0 p0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 H u0 p0 {1,S} -5 *3 X u0 p0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} HX_5 -1 *2 H u0 p0 {2,S} -2 *4 X u0 p0 {1,S} +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} CHX_3 -1 *1 C u0 p0 {2,S} {3,T} -2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} CH2X_1 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 *2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *3 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} HOX_1 -1 *1 O u0 p2 {2,S} {3,S} -2 *2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} OX_3 -1 *1 X u0 p0 c0 {2,D} -2 *3 O u0 p2 c0 {1,D} +1 *3 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} HOCXO_1 -1 *1 C u0 p0 {2,D} {3,S} {5,S} -2 O u0 p2 {1,D} -3 *2 O u0 p2 {1,S} {4,S} -4 H u0 p0 {3,S} -5 *3 X u0 p0 {1,S} +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} OCX_3 -1 *1 C u0 p0 {2,D} {3,D} -2 O u0 p2 {1,D} -3 *3 X u0 p0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} HOX_5 -1 *2 O u0 p2 {2,S} {3,S} -2 H u0 p0 {1,S} -3 *4 X u0 p0 {1,S} +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,S} CXHO_1 -1 *1 C u0 p0 {2,D} {3,S} {4,S} -2 O u0 p2 {1,D} -3 *2 H u0 p0 {1,S} -4 *3 X u0 p0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} CHX_1 -1 *1 C u0 p0 {2,S} {3,T} -2 *2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} CX_3 -1 *1 C u0 p0 {2,Q} -2 *3 X u0 p0 {1,Q} +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} HCO* 1 O u0 p2 c0 {2,D} @@ -122,15 +122,16 @@ NH2_X 4 *3 X u0 p0 c0 {1,S} NHX_1 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *3 X u0 p0 c0 {1,D} -3 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} NHX_2 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *3 X u0 p0 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} NX 1 *1 N u0 p1 c0 {2,T} 2 *3 X u0 p0 c0 {1,T} + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index c054248acb..02e21bb947 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -367,3 +367,129 @@ """, metal = "Cu", ) +entry( + index = 17, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.34e+19,'cm^2/(mol*s)'), n=0, Ea=(56929.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni111 +Original entry: NH2_X + X <=> NH_X + H_X +"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and +Ni(1 1 1) surfaces: A density functional theory study" +Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86 +https://doi.org/10.1016/j.molcata.2012.01.023 + +and + +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor. +A = k/exp(Ea/RT) = 1.03E8(1/s)/exp(-56929.1(J/mol)/8.314(J/mol/K)/873K) = 2.63E11/s + = (2.63E11/s)/3.148E-9(mol/cm^2) = 8.34E19cm^2/mol/s + +Ea = 0.59eV = 56929.1J/mol + +This is reaction 2 from Table 2 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 18, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.46e+19,'cm^2/(mol*s)'), n=0, Ea=(107104,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni111 +Original entry: NH_X + X <=> N_X + H_X +"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and +Ni(1 1 1) surfaces: A density functional theory study" +Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86 +https://doi.org/10.1016/j.molcata.2012.01.023 + +and + +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor. +A = k/exp(-Ea/RT) = 3.02E4(1/s)/exp(-107103.9J/mol / 8.314(J/mol/K)/873K) = 7.74E10/s + = (7.74E10/s)/3.148E-9(mol/cm^2) = 2.46E19 cm^2/mol/s + +Ea = 1.11eV = 107103.9J/mol + +This is reaction 3 from Table 2 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 19, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.31e+20,'cm^2/(mol*s)'), n=0, Ea=(86841,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni211 +Original entry: NH2_X + X <=> NH_X + H_X +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor. +A = k/exp(-Ea/RT) = 4.91E6(1/s)/exp(-86841(J/mol)/8.314(J/mol/K)/873K) = 7.71E11/s + = (7.71E11/s)/3.339E-9(mol/cm^2) = 2.31E20 cm^2/mol/s + +Ea = 0.9eV = 86841J/mol + +This is reaction 2 from Table 2 +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 20, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.36e+21,'cm^2/(mol*s)'), n=0, Ea=(100350,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni211 +Original entry: NH_X + X <=> N_X + H_X +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor. +A = k/exp(-Ea/RT) = 1.11E7(1/s)/exp(-100349.6(J/mol)/8.314(J/mol/K)/873K) = 1.12E13/s + = (1.12E13/s)/3.339E-9(mol/cm^2) = 3.36E21 cm^2/mol/s + +Ea = 1.04eV = 100349.6J/mol + +This is reaction 3 from Table 2 +""", + metal = "Ni", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt index 6bd8f5d6b5..5278e808f8 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt @@ -44,7 +44,6 @@ HCOOH* 5 H u0 p0 c0 {1,S} 6 *3 X u0 p0 c0 - HCOO* 1 *1 O u0 p2 c0 {3,S} {5,S} 2 O u0 p2 c0 {3,D} @@ -104,12 +103,12 @@ NH2_X 4 *3 X u0 p0 c0 {1,S} CH3O* -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *3 X u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} CH3OH_2* 1 *1 O u0 p2 c0 {2,S} {6,S} @@ -134,3 +133,4 @@ CH3* 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 *3 X u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 6e7b1695c3..5ad52d266a 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -233,3 +233,66 @@ """, metal = "Cu", ) +entry( + index = 11, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(4.35e+15,'cm^2/(mol*s)'), n=0, Ea=(107104,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and +Ni(1 1 1) surfaces: A density functional theory study" +Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86 +https://doi.org/10.1016/j.molcata.2012.01.023 + +and + +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor. +A = k/exp(-Ea/RT) = 5.35(1/s)/exp(-107103.9(J/mol)/8.314(J/mol/K)/873K) = 1.37E7/s + = (1.37E7/s)/3.148E-9(mol/cm^2) = 4.35E15 cm^2/mol/s + +Ea = 1.11eV = 107103.9J/mol + +This is reaction 1 from Table 2 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 12, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(5.52e+19,'cm^2/(mol*s)'), n=0, Ea=(63683.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Duan_Ni211 +Original entry: NH3_X + X <=> NH2_X + H_X +"Structure sensitivity of ammonia decomposition +over Ni catalysts: A computational and experimental study" +Duan et al. Fuel Processing Technology 108 (2013) 112–117 +https://doi.org/10.1016/j.fuproc.2012.05.030 + +This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor. +A = k/exp(-Ea/RT) = 2.85E7(1/s)/exp(-63683.4(J/mol)/8.314(J/mol/K)/873K) = 1.84E11/s + = (1.84E11/s)/3.339E-9(mol/cm^2) = 5.52E19 cm^2/mol/s + +Ea = 0.66eV = 63683.4J/mol + +This is reaction 1 from Table 2 +""", + metal = "Ni", + facet = "211", +) + From 7ee64ef2dc88f1f4a45f0e7298791e9180b952d8 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 18:25:26 -0400 Subject: [PATCH 04/22] add training reactions from Kraehnert_Pt111 libraries --- .../training/dictionary.txt | 6 +++-- .../training/reactions.py | 24 +++++++++++++++++ .../training/dictionary.txt | 26 ++++++++++++++----- .../training/reactions.py | 24 +++++++++++++++++ 4 files changed, 72 insertions(+), 8 deletions(-) diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt index a7b92db66a..af1fb61476 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt @@ -1,6 +1,7 @@ NO -1 *1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} X 1 *2 X u0 p0 c0 @@ -9,3 +10,4 @@ NO_X 1 O u0 p2 c0 {2,D} 2 *1 N u0 p1 c0 {1,D} {3,S} 3 *2 X u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index b572fdf5c2..6e7342b446 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -28,3 +28,27 @@ This is R48""", metal = "Pt", ) +entry( + index = 2, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.41e+16,'1/s'), n=0, Ea=(154800,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 +Original entry: NO_X <=> NO + X +"Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" +Kraehnert et al.(2008) +Chemical Engineering Journal,137(2), 361-375 +https://doi.org/10.1016/j.cej.2007.05.005 + +A = k/exp(-Ea/RT) = 1.24(1/s)/exp(-154800(J/mol)/8.314(J/mol/K)/658K) = 2.41E16 (1/s) + +Table 3, R4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt index 3d5c247450..947c9e0dc5 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt @@ -13,14 +13,14 @@ H2OX 4 *2 X u0 p0 c0 CO2 -1 *1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} CO2X -1 *1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} 4 *2 X u0 p0 c0 CH4 @@ -37,3 +37,17 @@ CH4X 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 *2 X u0 p0 c0 + +H3NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 7f77f83638..b2061a342b 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -67,3 +67,27 @@ Catalysts, 2015, 5, 871-904""", metal = "Ni", ) +entry( + index = 4, + label = "H3NX <=> H3N + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.48e+09,'1/s'), n=0, Ea=(60900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 +Original entry: NH3_X <=> NH3 + X +"Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" +Kraehnert et al.(2008) +Chemical Engineering Journal,137(2), 361-375 +https://doi.org/10.1016/j.cej.2007.05.005 + +A = k/exp(-Ea/RT) = 2.17(1/s)/exp(-60900(J/mol)/8.314(J/mol/K)/658K) = 1.48E09 (1/s) + +Table 3, R1 +""", + metal = "Pt", + facet = "111", +) + From 43f1b0b18abb4c129db3259f2d39378693d58ab1 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 18:58:37 -0400 Subject: [PATCH 05/22] add training reactions from Novell_Pt111, Novell_Rh111, Novell_Pd111 libraries --- .../training/reactions.py | 132 ++++++++++++++++++ .../training/reactions.py | 66 +++++++++ 2 files changed, 198 insertions(+) diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 02e21bb947..0ddfb274f1 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -493,3 +493,135 @@ facet = "211", ) +entry( + index = 21, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.8e+19,'cm^2/(mol*s)'), n=0.783, Ea=(86000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pd111 +Original entry: NH2_X + X <=> NH_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pd111 = 2.534E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 22, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.14e+17,'cm^2/(mol*s)'), n=1.445, Ea=(113000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pd111 +Original entry: NH_X + X <=> N_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pd111 = 2.534E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 23, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.43e+21,'cm^2/(mol*s)'), n=0, Ea=(101000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pt111 +Original entry: NH2_X + X <=> NH_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 500K) = 1.1E13(1/s)/2.483E-9(mol/cm^2) = 4.430E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 24, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.236e+21,'cm^2/(mol*s)'), n=0, Ea=(116000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pt111 +Original entry: NH_X + X <=> N_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 500K) = 1.3E13(1/s)/2.483E-9(mol/cm^2) = 5.236E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 25, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.23e+19,'cm^2/(mol*s)'), n=0.902, Ea=(84000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Rh111 +Original entry: NH2_X + X <=> NH_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Rh111 = 2.656E-9(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 26, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.1e+19,'cm^2/(mol*s)'), n=0.965, Ea=(98000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Rh111 +Original entry: NH_X + X <=> N_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Rh111 = 2.656E-9(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 5ad52d266a..870fe726da 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -296,3 +296,69 @@ facet = "211", ) +entry( + index = 13, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.78e+17,'cm^2/(mol*s)'), n=1.146, Ea=(104000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pd111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pd111 = 2.534E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 14, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.859e+20,'cm^2/(mol*s)'), n=0, Ea=(91000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Pt111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 500K) = 7.1E11(1/s)/2.483E-9(mol/cm^2) = 2.859E20 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 15, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.31e+23,'cm^2/(mol*s)'), n=-0.791, Ea=(100000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Novell_Rh111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx Species" +Gerard Novell-Leruth et al. J. Phys. Chem. C 2007, 111, 2, 860–868 +https://doi.org/10.1021/jp064742b + +This reaction used RMG's surface site density of Rh111 = 2.656E-9(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameter is calculated from TABLE 4. +""", + metal = "Rh", + facet = "111", +) + From d7deea90dcf12ee9b82e55ee321d27ce3a716529 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:01:08 -0400 Subject: [PATCH 06/22] add training reactions from Offermans_Pt111 libraries --- .../training/dictionary.txt | 79 ++++++++++++------- .../Surface_Abstraction/training/reactions.py | 44 +++++++++++ .../training/dictionary.txt | 23 ++++++ .../training/reactions.py | 22 ++++++ .../training/dictionary.txt | 48 +++++++++-- .../training/reactions.py | 66 ++++++++++++++++ .../training/reactions.py | 44 +++++++++++ .../training/reactions.py | 22 ++++++ 8 files changed, 312 insertions(+), 36 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt index 3cd99757ec..f8fe44c7d4 100644 --- a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt @@ -1,48 +1,48 @@ CH2X_1 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *2 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} HOX_3 -1 *3 O u0 p2 {2,S} {3,S} -2 *4 H u0 p0 {1,S} -3 *5 X u0 p0 {1,S} +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} CH3X_4 -1 *1 C u0 p0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 H u0 p0 {1,S} -5 *2 X u0 p0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} OX_5 -1 *5 X u0 p0 c0 {2,D} -2 *3 O u0 p2 c0 {1,D} +1 *3 O u0 p2 c0 {2,D} +2 *5 X u0 p0 c0 {1,D} CHX_1 -1 *1 C u0 p0 {2,S} {3,T} -2 H u0 p0 {1,S} -3 *2 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} CH2X_4 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 *4 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *2 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} CX_1 -1 *1 C u0 p0 {2,Q} -2 *2 X u0 p0 {1,Q} +1 *1 C u0 p0 c0 {2,Q} +2 *2 X u0 p0 c0 {1,Q} CHX_4 -1 *1 C u0 p0 {2,S} {3,T} -2 *4 H u0 p0 {1,S} -3 *2 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} O* -1 *2 X u0 p0 c0 {2,D} -2 *1 O u0 p2 c0 {1,D} +1 *1 O u0 p2 c0 {2,D} +2 *2 X u0 p0 c0 {1,D} HCO* 1 O u0 p2 c0 {2,D} @@ -58,4 +58,25 @@ OH* CO* 1 O u0 p2 c0 {2,D} 2 *3 C u0 p0 c0 {1,D} {3,D} -3 *5 X u0 p0 c0 {2,D} \ No newline at end of file +3 *5 X u0 p0 c0 {2,D} + +H2NX +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} + +HNX +1 *3 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} + +HNX-2 +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} + +NX +1 *3 N u0 p1 c0 {2,T} +2 *5 X u0 p0 c0 {1,T} + diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 1a85010b29..7eff677f21 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -115,3 +115,47 @@ """, metal = "Cu", ) +entry( + index = 6, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.46e+21,'cm^2/(mol*s)'), n=0, Ea=(87000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 6.1E12(1/s)/2.483E-9(mol/cm^2) = 2.46E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 7, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.06e+21,'cm^2/(mol*s)'), n=0, Ea=(84000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH_X + O_X <=> N_X + OH_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 7.6E12(1/s)/2.483E-9(mol/cm^2) = 3.06E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/dictionary.txt index 8b13789179..bcc157dade 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/dictionary.txt @@ -1 +1,24 @@ +HOX +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +H3NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 + +H2NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} + +H2OX +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index 5923ee141f..86d62d1faf 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -8,3 +8,25 @@ training set for generating rate rules to populate this kinetics family. """ +entry( + index = 1, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(6.44e+19,'cm^2/(mol*s)'), n=0, Ea=(73000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 1.6E11(1/s)/2.483E-9(mol/cm^2) = 6.44E19 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt index f9f7eb7c90..828e2f3a7b 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt @@ -62,13 +62,13 @@ CH3OH* 7 *1 X u0 p0 c0 HCOOCH3* -1 O u0 p2 c0 {2,D} -2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} -3 *2 O u0 p2 c0 {2,S} {4,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} 9 *1 X u0 p0 c0 @@ -93,3 +93,37 @@ CH3* 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 *1 X u0 p0 c0 {1,S} + +H3NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 + +H2NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} + +H2NX-2 +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} + +HNX +1 *4 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} + +HNX-2 +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} + +NX +1 *4 N u0 p1 c0 {2,T} +2 *5 X u0 p0 c0 {1,T} + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index d186254157..26f1897b1b 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -167,3 +167,69 @@ """, metal = "Cu", ) +entry( + index = 8, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(4.83e+20,'cm^2/(mol*s)'), n=0, Ea=(42000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 1.2E12(1/s)/2.483E-9(mol/cm^2) = 4.83E20 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 9, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.37e+21,'cm^2/(mol*s)'), n=0, Ea=(22000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 3.4E12(1/s)/2.483E-9(mol/cm^2) = 1.37E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 10, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.05e+20,'cm^2/(mol*s)'), n=0, Ea=(35000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_AbstractionvdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 5.1E11(1/s)/2.483E-9(mol/cm^2) = 2.05E20 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 0ddfb274f1..6596238989 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -625,3 +625,47 @@ facet = "111", ) +entry( + index = 27, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.01e+21,'cm^2/(mol*s)'), n=0, Ea=(110000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH2_X + X <=> NH_X + H_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 5.0E12(1/s)/2.483E-9(mol/cm^2) = 2.01E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 28, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.9e+21,'cm^2/(mol*s)'), n=0, Ea=(118000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH_X + X <=> N_X + H_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 7.2E12(1/s)/2.483E-9(mol/cm^2) = 2.90E21 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 870fe726da..ff4b3b7ad7 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -362,3 +362,25 @@ facet = "111", ) +entry( + index = 16, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.26e+20,'cm^2/(mol*s)'), n=0, Ea=(93000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Offermans_Pt111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Ammonia oxidation on platinum : a density functional theory study of surface reactivity." +Offermans, W. K. (2007). Technische Universiteit Eindhoven. +https://doi.org/10.6100/IR630067 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K)= 5.6E11(1/s)/2.483E-9(mol/cm^2) = 2.25E20 cm^2/(mol*s) +""", + metal = "Pt", + facet = "111", +) + From 11f5e6471bd3263be07823130ffbe8118e14590c Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:07:20 -0400 Subject: [PATCH 07/22] add training reactions from Popa_Rh111 library --- .../Surface_Abstraction/training/reactions.py | 58 +++++++++++++ .../training/reactions.py | 29 +++++++ .../training/reactions.py | 87 +++++++++++++++++++ .../training/reactions.py | 56 ++++++++++++ .../training/reactions.py | 28 ++++++ 5 files changed, 258 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 7eff677f21..f6adc4de31 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -159,3 +159,61 @@ facet = "111", ) +entry( + index = 8, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(6.29e+21,'cm^2/(mol*s)'), n=0, Ea=(71402.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH2_X +O_X <=> NH_X + OH_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 1.67E13(1/s)/2.656E-9(mol/cm^2) = 6.29E21 cm^2/(mol*s) + +Ea = 0.74eV = 71402.6J/mol + +This is reaction 4a. of TABLE 4. +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 9, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.32e+21,'cm^2/(mol*s)'), n=0, Ea=(84911.2,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH_X +O_X <=> N_X + OH_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 2.21E13(1/s)/2.656E-9(mol/cm^2) = 8.32E21 cm^2/(mol*s) + +Ea = 0.88eV = 84911.2J/mol + +This is reaction 2a. of TABLE 4. +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index 86d62d1faf..b8841b8125 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -30,3 +30,32 @@ facet = "111", ) +entry( + index = 2, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(7.27e+20,'cm^2/(mol*s)'), n=0, Ea=(23157.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 1.93E12(1/s)/2.656E-9(mol/cm^2) = 7.27E20 cm^2/(mol*s) + +Ea = 0.24eV = 23157.6J/mol + +This is reaction 1a. of TABLE 5. +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 26f1897b1b..f43c16b4cc 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -233,3 +233,90 @@ facet = "111", ) +entry( + index = 11, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(6.4e+20,'cm^2/(mol*s)'), n=0, Ea=(92630.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 1.7E12(1/s)/2.656E-9(mol/cm^2) = 6.40E20 cm^2/(mol*s) + +Ea = 0.96eV = 92630.4J/mol + +This is reaction 2a. of TABLE 4. +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 12, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.5e+21,'cm^2/(mol*s)'), n=0, Ea=(13508.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 3.98E12(1/s)/2.656E-9(mol/cm^2) = 1.50E21 cm^2/(mol*s) + +Ea = 0.14eV = 13508.6J/mol + +This is reaction 3a. of TABLE 5. +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 13, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.52e+20,'cm^2/(mol*s)'), n=0, Ea=(22192.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +Based primarily on +"Density-functional theory study of NHx oxidation +and reverse reactions on the Rh (111) surface." +C. Popa, R. A. van Santen, and A. P. J. JansenJ. +Phys. Chem. C 2007, 111, 9839– 9852. +https://doi.org/10.1021/jp071072g + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 1.2E12(1/s)/2.656E-9(mol/cm^2) = 4.52E20 cm^2/(mol*s) + +Ea = 0.23eV = 22192.7J/mol + +This is reaction 6a. of TABLE 5. +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 6596238989..8edc4e44f8 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -669,3 +669,59 @@ facet = "111", ) +entry( + index = 29, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(6.33e+21,'cm^2/(mol*s)'), n=0, Ea=(92630.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH2_X + X <=> NH_X + H_X +Based primarily on "Ab initio density-functional theory study of +NHx dehydrogenation and reverse reactions on the Rh(111) surface" +C. Popa, W. K. Offermans, R. A. van Santen, and A. P. J. Jansen +American Physical Society Vol. 74, Iss. 15—15, 2006 +https://doi.org/10.1103/PhysRevB.74.155428 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 1.68E13(1/s)/2.656E-9(mol/cm^2) = 6.33E21 cm^2/(mol*s) + +Ea = 0.86eV = 92630.4J/mol + +This is reaction 3 of TABLE VI. +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 30, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.94e+21,'cm^2/(mol*s)'), n=0, Ea=(97454.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH_X + X <=> N_X + H_X +Based primarily on "Ab initio density-functional theory study of +NHx dehydrogenation and reverse reactions on the Rh(111) surface" +C. Popa, W. K. Offermans, R. A. van Santen, and A. P. J. Jansen +American Physical Society Vol. 74, Iss. 15—15, 2006 +https://doi.org/10.1103/PhysRevB.74.155428 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 2.11E13(1/s)/2.656E-9(mol/cm^2) = 7.94E21 cm^2/(mol*s) + +Ea = 1.01eV = 97454.9J/mol + +This is reaction 7 of TABLE VI. +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index ff4b3b7ad7..34d6cd1741 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -384,3 +384,31 @@ facet = "111", ) +entry( + index = 17, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(8.21e+21,'cm^2/(mol*s)'), n=0, Ea=(109034,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Popa_Rh111 +Original entry: NH3_X + X <=> NH2_X + H_X +Based primarily on "Ab initio density-functional theory study of +NHx dehydrogenation and reverse reactions on the Rh(111) surface" +C. Popa, W. K. Offermans, R. A. van Santen, and A. P. J. Jansen +American Physical Society Vol. 74, Iss. 15—15, 2006 +https://doi.org/10.1103/PhysRevB.74.155428 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +A (at 300K)= 2.18E13(1/s)/2.656E-9(mol/cm^2) = 8.21E21 cm^2/(mol*s) + +Ea = 1.13eV = 109033.7J/mol + +This is reaction 1 of TABLE VI. +""", + metal = "Rh", + facet = "111", +) + From 350b8b3542739076b3673488c27f5783c0db5da7 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:14:15 -0400 Subject: [PATCH 08/22] add training reactions from Rebrov_Pt111 library --- .../Surface_Abstraction/training/reactions.py | 48 ++++++++++ .../training/dictionary.txt | 11 +++ .../training/reactions.py | 94 +++++++++++++++++++ .../training/reactions.py | 21 +++++ .../training/reactions.py | 24 +++++ .../training/dictionary.txt | 12 +++ .../training/reactions.py | 24 +++++ 7 files changed, 234 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index f6adc4de31..1ce7ac429f 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -217,3 +217,51 @@ facet = "111", ) +entry( + index = 10, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.03e+21,'cm^2/(mol*s)'), n=0, Ea=(96490,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH2_X + O_X <=> NH_X + OH_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1E13(1/s)/2.483E-9(mol/cm^2) = 4.03E21 cm^2/(mol*s) + +This is R6 in Table 1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 11, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.03e+21,'cm^2/(mol*s)'), n=0, Ea=(58500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH_X + O_X <=> N_X + OH_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1E13(1/s)/2.483E-9(mol/cm^2) = 4.03E21 cm^2/(mol*s) + +This is R7 in Table 1 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt index 828e2f3a7b..bcf06507e1 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt @@ -127,3 +127,14 @@ NX 1 *4 N u0 p1 c0 {2,T} 2 *5 X u0 p0 c0 {1,T} +HNOX +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 + +NOX +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index f43c16b4cc..2bb4962e26 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -320,3 +320,97 @@ facet = "111", ) +entry( + index = 14, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(6.85e+23,'cm^2/(mol*s)'), n=0, Ea=(157000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH3_X + O_X <=> NH2_X + OH_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1.7E15(1/s)/2.483E-9(mol/cm^2) = 6.85E23 cm^2/(mol*s) + +This is R5 in Table 1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 15, + label = "O* + HNOX <=> NOX + OH_4*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.05e+23,'cm^2/(mol*s)'), n=0, Ea=(118000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NHO_X + O_X <=> NO_X + OH_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 2E15(1/s)/2.483E-9(mol/cm^2) = 8.05E23 cm^2/(mol*s) + +This is R10 in Table 1, it's from ref[52] where metal = Pt100. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 16, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.03e+21,'cm^2/(mol*s)'), n=0, Ea=(46000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1E13(1/s)/2.483E-9(mol/cm^2) = 4.03E21 cm^2/(mol*s) + +This is R16 in Table 1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 17, + label = "O* + H2O* <=> OH_2* + OH_4*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.03e+19,'cm^2/(mol*s)'), n=0, Ea=(52700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: O_X + H2O_X <=> OH_X + OH_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1E11(1/s)/2.483E-9(mol/cm^2) = 4.03E19 cm^2/(mol*s) +This is R18 in Table 1 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 6e7342b446..b050bccbd5 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -52,3 +52,24 @@ facet = "111", ) +entry( + index = 3, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.5e+13,'1/s'), n=0, Ea=(143000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NO_X <=> NO + X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This is L12 in Table 3 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index b2061a342b..8549008192 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -91,3 +91,27 @@ facet = "111", ) +entry( + index = 5, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.79731, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH3 + X <=> NH3_X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = ((2e8 /atm)/(101325 Pa/atm)/s)*(2.483e-9(mol/cm^2))*sqrt(2*pi*(17(g/mol))*the molar gas constant*(298 kelvin)) + +This is R1 in Table 3 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt index eaa2d32cc7..8342f01b27 100644 --- a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt @@ -30,3 +30,15 @@ HCOH* 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} 5 *4 X u0 p0 c0 {2,D} + +HNX +1 *3 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,D} + +HNOX +1 *2 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 + diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py index 2c82ab2ffe..0b9eaf6b2f 100644 --- a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py @@ -76,3 +76,27 @@ """, metal = "Cu", ) +entry( + index = 4, + label = "HNX + O* <=> HNOX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.03e+21,'cm^2/(mol*s)'), n=0, Ea=(73000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_Double_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +Original entry: NH_X + O_X <=> NHO_X + X +"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +https://doi.org/10.1016/S1385-8947(02)00068-2 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1E13(1/s)/2.483E-9(mol/cm^2) = 4.03E21 cm^2/(mol*s) + +This is R9 in Table 1 +""", + metal = "Pt", + facet = "111", +) + From 407784dfeb2cddf6916a1940b860b5109cafa018 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:18:33 -0400 Subject: [PATCH 09/22] add training reactions from Roldan_Ru0001 library --- .../training/dictionary.txt | 18 +++++ .../training/reactions.py | 72 +++++++++++++++++++ .../training/reactions.py | 52 ++++++++++++++ .../training/reactions.py | 26 +++++++ 4 files changed, 168 insertions(+) diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt index 947c9e0dc5..723d33b90f 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt @@ -51,3 +51,21 @@ H3N 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +N2 +1 *1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +N2X +1 *1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +3 *2 X u0 p0 c0 + +H2X +1 *1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 + +H2 +1 *1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 8549008192..e6e1dff091 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -115,3 +115,75 @@ facet = "111", ) +entry( + index = 6, + label = "H3NX <=> H3N + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(72149.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: NH3_X <=> NH3 + X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +Ea was calculated from A factor and k rate constant in Table 3 + +This is D1 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + +entry( + index = 7, + label = "X + N2 <=> N2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.29e+08,'cm^3/(mol*s)'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: N2 + X <=> N2_X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +Ea was calculated from A factor and k rate constant in Table 3 + +This is A2 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + +entry( + index = 8, + label = "H2X <=> H2 + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """H2 Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: H2_X <=> H2 + X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +Ea was calculated from A factor and k rate constant in Table 3 + +This is D3 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 8edc4e44f8..0c7335743b 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -725,3 +725,55 @@ facet = "111", ) +entry( + index = 31, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.52e+21,'cm^2/(mol*s)'), n=0, Ea=(62155,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: NH2_X + X <=> NH_X + H_X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 4.01E12(1/s)/2.630E-9(mol/cm^2) = 1.52E21 cm^2/(mol*s) +Ea was calculated from A factor and k rate constant in Table 3 + +This is R3 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + +entry( + index = 32, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.71e+21,'cm^2/(mol*s)'), n=0, Ea=(99817.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: NH_X + X <=> N_X + H_X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 7.13E12(1/s)/2.630E-9(mol/cm^2) = 2.71E21 cm^2/(mol*s) +Ea was calculated from A factor and k rate constant in Table 3 + +This is R5 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 34d6cd1741..af7fd022a6 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -412,3 +412,29 @@ facet = "111", ) +entry( + index = 18, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(4.14e+21,'cm^2/(mol*s)'), n=0, Ea=(117241,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +Original entry: NH3_X + X <=> NH2_X + H_X +"Kinetic and mechanistic analysis of NH3 decomposition +on Ru(0001), Ru(111) and Ir(111) surfaces" +Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +DOI: 10.1039/d1na00015b + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 1.09E13(1/s)/2.630E-9(mol/cm^2) = 4.14E21 cm^2/(mol*s) +Ea was calculated from A factor and k rate constant in Table 3 + +This is R1 in Table 3 +""", + metal = "Ru", + facet = "0001", +) + From b13123503a20631480e8b26efedb5680de1f1ea3 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:35:08 -0400 Subject: [PATCH 10/22] add training reactions from Schneider_Pt111 library --- .../Surface_Abstraction/training/reactions.py | 50 ++++++++++ .../training/reactions.py | 25 +++++ .../training/reactions.py | 99 +++++++++++++++++++ .../training/reactions.py | 23 +++++ .../training/reactions.py | 24 +++++ .../training/dictionary.txt | 15 +++ .../training/reactions.py | 98 ++++++++++++++++++ .../training/reactions.py | 48 +++++++++ 8 files changed, 382 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 1ce7ac429f..e073b82189 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -265,3 +265,53 @@ facet = "111", ) +entry( + index = 12, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(78156.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 5.5E12(1/s)/2.483E-9(mol/cm^2) = 2.22E21 cm^2/(mol*s) +Ea = 0.81eV = 78156.9J/mol + +This is R4 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 13, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.14e+21,'cm^2/(mol*s)'), n=0, Ea=(154384,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH_X + O_X <=> N_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 7.8E12(1/s)/2.483E-9(mol/cm^2) = 3.14E21 cm^2/(mol*s) +Ea = 1.6eV = 154384J/mol + +This is R5 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index b8841b8125..be3f0f567d 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -59,3 +59,28 @@ facet = "111", ) +entry( + index = 3, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.97e+22,'cm^2/(mol*s)'), n=0, Ea=(33771.5,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 4.9E13(1/s)/2.483E-9(mol/cm^2) = 1.97E22 cm^2/(mol*s) +Ea = 0.35eV = 33771.5J/mol + +This is R6 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 2bb4962e26..55db33bad3 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -414,3 +414,102 @@ facet = "111", ) +entry( + index = 18, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.09e+21,'cm^2/(mol*s)'), n=0, Ea=(67543,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 5.2E12(1/s)/2.483E-9(mol/cm^2) = 2.09E21 cm^2/(mol*s) +Ea = 0.7eV = 67543J/mol + +This is R3 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 19, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.04e+21,'cm^2/(mol*s)'), n=0, Ea=(964.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 1.5E13(1/s)/2.483E-9(mol/cm^2) = 6.04E21 cm^2/(mol*s) +Ea = 0.01eV = 964.9J/mol + +This is R7 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 20, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.38e+21,'cm^2/(mol*s)'), n=0, Ea=(39560.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 5.9E12(1/s)/2.483E-9(mol/cm^2) = 2.38E21 cm^2/(mol*s) +Ea = 0.41eV = 39560.9J/mol + +This is R8 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 21, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.25e+21,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 3.1E12(1/s)/2.483E-9(mol/cm^2) = 1.25E21 cm^2/(mol*s) + +This is R9 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index b050bccbd5..7af4363bbb 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -73,3 +73,26 @@ facet = "111", ) +entry( + index = 4, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.6e+17,'1/s'), n=0, Ea=(184296,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NO_X <=> NO + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +Ea = 1.91eV = 184295.9J/mol + +This is R13 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index e6e1dff091..f5661ecbcc 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -187,3 +187,27 @@ facet = "0001", ) +entry( + index = 9, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH3 + X <=> NH3_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = ((2.5E3 /pa) / s) * (2.483E-9 mol/cm2) * sqrt(2 * pi * 17 g/mol * molar gas constant * 298 kelvin) ≈ 1 + +This is R2 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index ab0e730045..815e9bce68 100644 --- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt @@ -135,3 +135,18 @@ NX 1 *1 N u0 p1 c0 {2,T} 2 *3 X u0 p0 c0 {1,T} +NOX +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *4 X u0 p0 c0 {2,S} + +N2OX +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 *3 X u0 p0 c0 {2,D} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 0c7335743b..1a746f8992 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -777,3 +777,101 @@ facet = "0001", ) +entry( + index = 33, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.73e+20,'cm^2/(mol*s)'), n=0, Ea=(164998,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: N_X + NO_X <=> N2O_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = 4.3E12(1/s)/2.483E-9(mol/cm^2) = 1.73E21 cm^2/(mol*s) +revised A from 1.73E21 to 1.73E20 based on the ammonia model + +Ea = 1.71eV = 164997.9J/mol + +This is R14 in Table S2 and S4 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 34, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.45e+21,'cm^2/(mol*s)'), n=0, Ea=(131226,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH2_X + X <=> NH_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor is a mean value from other Pt111 libraries +Ea = 1.36eV = 131226.4J/mol + +This is reaction (2) in Table S3 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 35, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.63e+21,'cm^2/(mol*s)'), n=0, Ea=(134121,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH_X + X <=> N_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor is a mean value from other Pt111 libraries +Ea = 1.39eV = 134121.1J/mol + +This is reaction (3) in Table S3 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 36, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.28e+21,'cm^2/(mol*s)'), n=0, Ea=(105174,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: H_X + O_X <=> OH_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from CPOX/Deutschmann +Ea = 1.09eV = 105174.1J/mol + +This is reaction (4) in Table S3 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index af7fd022a6..f4626b67d2 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -438,3 +438,51 @@ facet = "0001", ) +entry( + index = 19, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.82e+20,'cm^2/(mol*s)'), n=0, Ea=(111928,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: NH3_X + X <=> NH2_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor is a mean value from other Pt111 libraries +Ea = 1.16eV = 111928.4J/mol + +This is reaction (1) in Table S3 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 20, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.04e+21,'cm^2/(mol*s)'), n=0, Ea=(20262.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +Original entry: H_X + OH_X <=> H2O_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from CPOX/Deutschmann +Ea = 0.21eV = 20262.9J/mol + +This is reaction (5) in Table S3 +""", + metal = "Pt", + facet = "111", +) + From 04a1f48bb3de3aca80c6a275afff07bbc23550b5 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:36:57 -0400 Subject: [PATCH 11/22] add training reactions from Schneider_Pt211 library --- .../Surface_Abstraction/training/reactions.py | 50 +++++++++ .../training/reactions.py | 25 +++++ .../training/reactions.py | 100 ++++++++++++++++++ .../training/reactions.py | 23 ++++ .../training/reactions.py | 24 +++++ .../training/reactions.py | 96 +++++++++++++++++ .../training/reactions.py | 48 +++++++++ 7 files changed, 366 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index e073b82189..11a930b38d 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -315,3 +315,53 @@ facet = "111", ) +entry( + index = 14, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.78e+21,'cm^2/(mol*s)'), n=0, Ea=(139910,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 4.7E12(1/s)/2.634E-9(mol/cm^2) = 1.78E21 cm^2/(mol*s) +Ea = 1.45eV = 139910.5J/mol + +This is R4 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 15, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.29e+21,'cm^2/(mol*s)'), n=0, Ea=(45350.3,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH_X + O_X <=> N_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 3.4E12(1/s)/2.634E-9(mol/cm^2) = 1.29E21 cm^2/(mol*s) +Ea = 0.47eV = 45350.3J/mol + +This is R5 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index be3f0f567d..bbe083bf42 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -84,3 +84,28 @@ facet = "111", ) +entry( + index = 4, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.11e+21,'cm^2/(mol*s)'), n=0, Ea=(80086.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 8.2E12(1/s)/2.634E-9(mol/cm^2) = 3.11E21 cm^2/(mol*s) +Ea = 0.83eV = 80086.7J/mol + +This is R6 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 55db33bad3..c08d92e3c8 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -513,3 +513,103 @@ facet = "111", ) +entry( + index = 22, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.56e+21,'cm^2/(mol*s)'), n=0, Ea=(55964.2,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 4.1E12(1/s)/2.634E-9(mol/cm^2) = 1.56E21 cm^2/(mol*s) +Ea = 0.58eV = 55964.2J/mol + +This is R3 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 23, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.48e+21,'cm^2/(mol*s)'), n=0, Ea=(76227.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 3.9E12(1/s)/2.634E-9(mol/cm^2) = 1.48E21 cm^2/(mol*s) +Ea = 0.79eV = 76227.1J/mol + +This is R7 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 24, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.01e+21,'cm^2/(mol*s)'), n=0, Ea=(81051.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 5.3E12(1/s)/2.634E-9(mol/cm^2) = 2.01E21 cm^2/(mol*s) +Ea = 0.84eV = 81051.6J/mol + +This is R8 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 25, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.59e+21,'cm^2/(mol*s)'), n=0, Ea=(81051.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 4.2E12(1/s)/2.634E-9(mol/cm^2) = 1.59E21 cm^2/(mol*s) +Ea = 0.84eV = 81051.6J/mol + +This is R9 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 7af4363bbb..319d9e551f 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -96,3 +96,26 @@ facet = "111", ) +entry( + index = 5, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.3e+17,'1/s'), n=0, Ea=(224822,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NO_X <=> NO + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +Ea = 2.33eV = 224821.7J/mol + +This is R13 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index f5661ecbcc..2292b10015 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -211,3 +211,27 @@ facet = "111", ) +entry( + index = 10, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH3 + X <=> NH3_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = ((2.5E3 /pa) / s) * (2.634E-9 mol/cm2) * sqrt(2 * pi * 17 g/mol * molar gas constant * 298 kelvin) + +This is R2 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 1a746f8992..5f1c1da341 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -875,3 +875,99 @@ facet = "111", ) +entry( + index = 37, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.32e+21,'cm^2/(mol*s)'), n=0, Ea=(156314,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: N_X + NO_X <=> N2O_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. +A = 6.1E12(1/s)/2.634E-9(mol/cm^2) = 2.32E21 cm^2/(mol*s) +Ea = 1.62eV = 156313.8J/mol + +This is R14 in Table S2 and S4 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 38, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.26e+21,'cm^2/(mol*s)'), n=0, Ea=(155349,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH2_X + X <=> NH_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 +Ea = 1.61eV = 155348.9J/mol + +This is reaction (2) in Table S3 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 39, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.42e+21,'cm^2/(mol*s)'), n=0, Ea=(125437,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH_X + X <=> N_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 +Ea = 1.3eV = 125437J/mol + +This is reaction (3) in Table S3 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 40, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.21e+21,'cm^2/(mol*s)'), n=0, Ea=(48245,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: H_X + O_X <=> OH_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 +Ea = 0.5eV = 48245J/mol + +This is reaction (4) in Table S3 +""", + metal = "Pt", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index f4626b67d2..e020efb2cd 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -486,3 +486,51 @@ facet = "111", ) +entry( + index = 21, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.6e+20,'cm^2/(mol*s)'), n=0, Ea=(110964,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: NH3_X + X <=> NH2_X + H_X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 +Ea = 1.15eV = 110963.5J/mol + +This is reaction (1) in Table S3 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 22, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.92e+21,'cm^2/(mol*s)'), n=0, Ea=(92630.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +Original entry: H_X + OH_X <=> H2O_X + X +"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +https://doi.org/10.1021/acscatal.8b04251 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 +Ea = 0.96eV = 92630.4J/mol + +This is reaction (5) in Table S3 +""", + metal = "Pt", + facet = "211", +) + From d45613dc8dff5f162b697d29c5dbf6cc135735de Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:56:22 -0400 Subject: [PATCH 12/22] add training reactions from Schneider_Pd111 library --- .../Surface_Abstraction/training/reactions.py | 53 +++++++++ .../training/reactions.py | 25 +++++ .../training/reactions.py | 102 +++++++++++++++++ .../training/reactions.py | 24 ++++ .../training/reactions.py | 24 ++++ .../training/reactions.py | 104 ++++++++++++++++++ .../training/reactions.py | 52 +++++++++ 7 files changed, 384 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 11a930b38d..56485cf01a 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -365,3 +365,56 @@ facet = "211", ) +entry( + index = 16, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.17e+22,'cm^2/(mol*s)'), n=0, Ea=(85876.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +A factor revised from 2.17E21 to 2.17E22 based on the ammonia model + +Ea = 0.89eV = 85876.1J/mol + +This is reaction (4) in Table S3 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 17, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.08e+20,'cm^2/(mol*s)'), n=0, Ea=(133156,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH_X + O_X <=> N_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +A factor revised from 3.08E21 to 3.08E20 based on the ammonia model +Ea = 1.38eV = 133156.2J/mol + +This is reaction (5) in Table S3 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index bbe083bf42..e82a0b47a9 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -109,3 +109,28 @@ facet = "211", ) +entry( + index = 5, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.93e+22,'cm^2/(mol*s)'), n=0, Ea=(44385.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +Ea = 0.46eV = 44385.4J/mol + +This is reaction (6) in Table S3 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index c08d92e3c8..5020a820f1 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -613,3 +613,105 @@ facet = "211", ) +entry( + index = 26, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.05e+22,'cm^2/(mol*s)'), n=0, Ea=(69472.8,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +revised from 2.05E21 to 2.05E22 based on the ammonia model + +Ea = 0.72eV = 69472.8J/mol + +This is reaction (3) in Table S3 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 27, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.92e+21,'cm^2/(mol*s)'), n=0, Ea=(7719.2,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +Ea = 0.08eV = 7719.2J/mol + +This is reaction (7) in Table S3 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 28, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.33e+21,'cm^2/(mol*s)'), n=0, Ea=(46315.2,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +A factor revised from 2.33E21 to 2.33E20 based on the ammonia model +Ea = 0.48eV = 46315.2J/mol + +This is reaction (8) in Table S3 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 29, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.22e+21,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +This is reaction (9) in Table S3 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 319d9e551f..fdb2a31fd3 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -119,3 +119,27 @@ facet = "211", ) +entry( + index = 6, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(221927,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NO_X <=> NO + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +Ea = 2.3eV = 221927J/mol + +This is reaction (13) in Table S3 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 2292b10015..c51bcd9f02 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -235,3 +235,27 @@ facet = "211", ) +entry( + index = 11, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH3 + X <=> NH3_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +Scitcking coefficient from Schneider_Pt111 + +This is reaction (2) in Table S3 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 5f1c1da341..2ba5e9b148 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -971,3 +971,107 @@ facet = "211", ) +entry( + index = 41, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.7e+19,'cm^2/(mol*s)'), n=0, Ea=(186226,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: N_X + NO_X <=> N2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 +A factor revised from 1.7E21 to 1.7E19 based on the ammonia model + +Ea = 1.93eV = 186225.7J/mol + +This is reaction (14) in Table S3 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 42, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.38e+21,'cm^2/(mol*s)'), n=0, Ea=(85876.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH2_X + X <=> NH_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +Ea = 0.89eV = 85876.1J/mol + +This is reaction (2) in Table S5 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 43, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.56e+20,'cm^2/(mol*s)'), n=0, Ea=(113858,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH_X + X <=> N_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +Ea = 1.18eV = 113858.2J/mol + +This is reaction (3) in Table S5 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 44, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.25e+21,'cm^2/(mol*s)'), n=0, Ea=(97454.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: H_X + O_X <=> OH_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +Ea = 1.01eV = 97454.9J/mol + +This is reaction (4) in Table S5 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index e020efb2cd..2960b7cb3c 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -534,3 +534,55 @@ facet = "211", ) +entry( + index = 23, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.74e+20,'cm^2/(mol*s)'), n=0, Ea=(104209,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: NH3_X + X <=> NH2_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +Ea = 1.08eV = 104209.2J/mol + +This is reaction (1) in Table S5 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 24, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2e+21,'cm^2/(mol*s)'), n=0, Ea=(64648.3,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +Original entry: H_X + OH_X <=> H2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd111 + +Ea = 0.67eV = 64648.3J/mol + +This is reaction (5) in Table S5 +""", + metal = "Pd", + facet = "111", +) + From 7290e46dca7721d194871d2d92f4c20529604f55 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 19:59:02 -0400 Subject: [PATCH 13/22] add training reactions from Schneider_Pd211 library --- .../Surface_Abstraction/training/reactions.py | 52 +++++++++ .../training/reactions.py | 26 +++++ .../training/reactions.py | 105 ++++++++++++++++++ .../training/reactions.py | 27 +++++ .../training/reactions.py | 24 ++++ .../training/reactions.py | 103 +++++++++++++++++ .../training/reactions.py | 51 +++++++++ 7 files changed, 388 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 56485cf01a..81b064946f 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -418,3 +418,55 @@ facet = "111", ) +entry( + index = 18, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.05e+21,'cm^2/(mol*s)'), n=0, Ea=(104209,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 1.08eV = 104209.2J/mol + +This is reaction (4) in Table S2 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 19, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.9e+21,'cm^2/(mol*s)'), n=0, Ea=(23157.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH_X + O_X <=> N_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.24eV = 23157.6J/mol + +This is reaction (5) in Table S2 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index e82a0b47a9..19085d9cb1 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -134,3 +134,29 @@ facet = "111", ) +entry( + index = 6, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.82e+22,'cm^2/(mol*s)'), n=0, Ea=(70437.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.73eV = 70437.7J/mol + +This is reaction (6) in Table S2 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 5020a820f1..a6a80d3f7e 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -715,3 +715,108 @@ facet = "111", ) +entry( + index = 30, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.93e+21,'cm^2/(mol*s)'), n=0, Ea=(39560.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.41eV = 39560.9J/mol + +This is reaction (3) in Table S2 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 31, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.58e+21,'cm^2/(mol*s)'), n=0, Ea=(73332.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.76eV = 73332.4J/mol + +This is reaction (7) in Table S2 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 32, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.19e+21,'cm^2/(mol*s)'), n=0, Ea=(41490.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.43eV = 41490.7J/mol + +This is reaction (8) in Table S2 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 33, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.15e+20,'cm^2/(mol*s)'), n=0, Ea=(71402.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 +A factor revised from 1.15E21 to 1.15E20 base on the ammonia model + +Ea = 0.74eV = 71402.6J/mol + +This is reaction (9) in Table S2 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index fdb2a31fd3..78877f6ff0 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -143,3 +143,30 @@ facet = "111", ) +entry( + index = 7, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.55e+13,'1/s'), n=0, Ea=(225787,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NO_X <=> NO + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt211 library and scale up by RMG's surface site density of Pd211 +A factor revised from 3.7E17 =6.55E13 base on the models + +Ea = 2.34eV = 225786.6J/mol + +This is reaction (13) in Table S2 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index c51bcd9f02..6a62669eed 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -259,3 +259,27 @@ facet = "111", ) +entry( + index = 12, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH3 + X <=> NH3_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +Scitcking coefficient from Schneider_Pt111 + +This is reaction (2) in Table S2 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 2ba5e9b148..b17e2ae8ad 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1075,3 +1075,106 @@ facet = "111", ) +entry( + index = 45, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.6e+20,'cm^2/(mol*s)'), n=0, Ea=(191050,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: N_X + NO_X <=> N2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +This reaction used RMG's surface site density of Pd211 = 2.688E-9(mol/cm^2) to calculate the A factor. +A factor revised from 1.6E21 to A=1.6E20 base on the ammonia model +Ea = 1.98eV = 191050.2J/mol + +This is reaction (14) in Table S2 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 46, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.19e+21,'cm^2/(mol*s)'), n=0, Ea=(152454,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH2_X + X <=> NH_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 1.58eV = 152454.2J/mol + +This is reaction (2) in Table S4 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 47, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.35e+21,'cm^2/(mol*s)'), n=0, Ea=(118683,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH_X + X <=> N_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 1.23eV = 118682.7J/mol + +This is reaction (3) in Table S4 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 48, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.18e+21,'cm^2/(mol*s)'), n=0, Ea=(123507,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: H_X + O_X <=> OH_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 1.28eV = 123507.2J/mol + +This is reaction (4) in Table S4 +""", + metal = "Pd", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 2960b7cb3c..c46b7daab2 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -586,3 +586,54 @@ facet = "111", ) +entry( + index = 25, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.52e+20,'cm^2/(mol*s)'), n=0, Ea=(97454.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: NH3_X + X <=> NH2_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 +Ea = 1.01eV = 97454.9/mol + +This is reaction (1) in Table S4 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 26, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.88e+21,'cm^2/(mol*s)'), n=0, Ea=(91665.5,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +Original entry: H_X + OH_X <=> H2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pd211 + +Ea = 0.95eV = 91665.5J/mol + +This is reaction (5) in Table S4 +""", + metal = "Pd", + facet = "211", +) + From 20100a0c99779c1e1a100f477585eb80ac20e9d0 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 20:01:08 -0400 Subject: [PATCH 14/22] add training reactions from Schneider_Rh111 library --- .../Surface_Abstraction/training/reactions.py | 52 +++++++++ .../training/reactions.py | 26 +++++ .../training/reactions.py | 102 +++++++++++++++++ .../training/reactions.py | 26 +++++ .../training/reactions.py | 24 ++++ .../training/reactions.py | 104 ++++++++++++++++++ .../training/reactions.py | 52 +++++++++ 7 files changed, 386 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 81b064946f..8d075a87cb 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -470,3 +470,55 @@ facet = "211", ) +entry( + index = 20, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.07e+21,'cm^2/(mol*s)'), n=0, Ea=(106139,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 1.1eV = 106139J/mol + +This is reaction (4) in Table S3 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 21, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.94e+21,'cm^2/(mol*s)'), n=0, Ea=(142805,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH_X + O_X <=> N_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 1.48eV = 142805.2J/mol + +This is reaction (5) in Table S3 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index 19085d9cb1..a4b8147867 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -160,3 +160,29 @@ facet = "211", ) +entry( + index = 7, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.84e+22,'cm^2/(mol*s)'), n=0, Ea=(68507.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.71eV = 68507.9J/mol + +This is reaction (6) in Table S3 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index a6a80d3f7e..f217f9d3a6 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -820,3 +820,105 @@ facet = "211", ) +entry( + index = 34, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.96e+21,'cm^2/(mol*s)'), n=0, Ea=(86841,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.9eV = 86841J/mol + +This is reaction (3) in Table S3 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 35, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.65e+21,'cm^2/(mol*s)'), n=0, Ea=(25087.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.26eV = 25087.4J/mol + +This is reaction (7) in Table S3 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 36, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(39561,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.66eV = 63683.4J/mol + +This is reaction (8) in Table S3 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 37, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.17e+21,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +This is reaction (9) in Table S3 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 78877f6ff0..4af283ea2f 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -170,3 +170,29 @@ facet = "211", ) +entry( + index = 8, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.55e+15,'1/s'), n=0, Ea=(241225,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NO_X <=> NO + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor calculated from the equation proposed by Campbell1 et al. (2013) + +Ea = 2.5eV = 241225J/mol + +This is reaction (13) in Table S3 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 6a62669eed..9628d238d3 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -283,3 +283,27 @@ facet = "211", ) +entry( + index = 13, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH3 + X <=> NH3_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +Scitcking coefficient from Schneider_Pt111 + +This is reaction (2) in Table S3 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index b17e2ae8ad..edf00ef339 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1178,3 +1178,107 @@ facet = "211", ) +entry( + index = 49, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.62e+22,'cm^2/(mol*s)'), n=0, Ea=(206489,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: N_X + NO_X <=> N2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 +A factor revise from 1.62E21 to 1.62E22 base on the ammonia model + +Ea = 2.14eV = 206488.6J/mol + +This is reaction (14) in Table S3 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 50, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.23e+21,'cm^2/(mol*s)'), n=0, Ea=(83946.3,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH2_X + X <=> NH_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.87eV = 83946.3J/mol + +This is reaction (2) in Table S5 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 51, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.4e+21,'cm^2/(mol*s)'), n=0, Ea=(98419.8,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH_X + X <=> N_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 1.02eV = 98419.8J/mol + +This is reaction (3) in Table S5 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 52, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.2e+21,'cm^2/(mol*s)'), n=0, Ea=(61753.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: H_X + O_X <=> OH_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.64eV = 61753.6J/mol + +This is reaction (4) in Table S5 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index c46b7daab2..d6b5d25a33 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -637,3 +637,55 @@ facet = "211", ) +entry( + index = 27, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.57e+20,'cm^2/(mol*s)'), n=0, Ea=(100350,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: NH3_X + X <=> NH2_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 1.04eV = 100349.6J/mol + +This is reaction (1) in Table S5 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 28, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.91e+21,'cm^2/(mol*s)'), n=0, Ea=(63683.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +Original entry: H_X + OH_X <=> H2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh111 + +Ea = 0.66eV = 63683.4J/mol + +This is reaction (5) in Table S5 +""", + metal = "Rh", + facet = "111", +) + From aae51fa5d05593420e5903a6965fbc79842a0f85 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 20:08:07 -0400 Subject: [PATCH 15/22] add training reactions from Arevalo_Pt111 library --- .../Surface_Abstraction/training/reactions.py | 53 +++++++ .../training/reactions.py | 26 ++++ .../training/reactions.py | 107 ++++++++++++++ .../training/dictionary.txt | 12 ++ .../training/reactions.py | 73 ++++++++++ .../training/reactions.py | 24 ++++ .../training/dictionary.txt | 6 + .../training/reactions.py | 130 ++++++++++++++++++ .../training/reactions.py | 52 +++++++ 9 files changed, 483 insertions(+) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 8d075a87cb..1314200755 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -522,3 +522,56 @@ facet = "111", ) +entry( + index = 22, + label = "H2NX + O* <=> OH* + HNX", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.95e+22,'cm^2/(mol*s)'), n=0, Ea=(143770,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH2_X +O_X <=> NH_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 +A factor revise from 1.95E21 to 1.95E22 base on the ammonia model + +Ea = 1.49eV = 143770.1J/mol + +This is reaction (4) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 23, + label = "HNX-2 + O* <=> OH* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.77e+21,'cm^2/(mol*s)'), n=0, Ea=(60788.7,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH_X + O_X <=> N_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 0.63eV = 60788.7J/mol + +This is reaction (5) in Table S2 +""", + metal = "Rh", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index a4b8147867..7512f5319b 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -186,3 +186,29 @@ facet = "111", ) +entry( + index = 8, + label = "HOX + H3NX <=> H2NX + H2OX", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.74e+21,'cm^2/(mol*s)'), n=0, Ea=(91665.5,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_Single_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH3_X + OH_X <=> NH2_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 0.95eV = 91665.5J/mol + +This is reaction (6) in Table S2 +""", + metal = "Rh", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index f217f9d3a6..92ffed5216 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -922,3 +922,110 @@ facet = "111", ) +entry( + index = 38, + label = "O* + H3NX <=> H2NX + OH_4*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.85e+22,'cm^2/(mol*s)'), n=0, Ea=(62718.5,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH3_X +O_X <=> NH2_X + OH_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 +A factor revise from 1.85E21 to 1.85E22 base on the ammonia model + +Ea = 0.65eV = 62718.5J/mol + +This is reaction (3) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 39, + label = "H2NX-2 + OH_2* <=> H2O* + HNX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.32e+21,'cm^2/(mol*s)'), n=0, Ea=(97454.9,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH2_X + OH_X <=> NH_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 1.01eV = 97454.9J/mol + +This is reaction (7) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 40, + label = "HNX-2 + OH_2* <=> H2O* + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.09e+22,'cm^2/(mol*s)'), n=0, Ea=(85876.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH_X + OH_X <=> N_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 +A factor revise from 2.09E21 to 2.09E22 base on the ammonia model + +Ea = 0.89eV = 85876.1J/mol + +This is reaction (8) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 41, + label = "OH_2* + OH_4* <=> H2O* + O*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.1e+18,'cm^2/(mol*s)'), n=0, Ea=(92630.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: OH_X + OH_X <=> O_X + H2O_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 +A factor revise from 1.01E21 to 1.01E18 base on the ammonia model + +Ea = 0.96eV = 92630.4J/mol + +This is reaction (9) in Table S2 +""", + metal = "Rh", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt index af1fb61476..24ebc61300 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt @@ -11,3 +11,15 @@ NO_X 2 *1 N u0 p1 c0 {1,D} {3,S} 3 *2 X u0 p0 c0 {2,S} +NO2 +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +NO2X +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 X u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 4af283ea2f..7591eb197e 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -196,3 +196,76 @@ facet = "111", ) +entry( + index = 9, + label = "NO_X <=> NO + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(270172,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NO_X <=> NO + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and revise from 2.6E17 to 2.6E12 base on the model +Ea = 2.8eV = 270172J/mol + +This is reaction (13) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 10, + label = "X + NO <=> NO_X", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1.4917e-06, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Arevalo_Pt111 +Original entry: NO + X <=> NO_X +"First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals" +Ryan Lacdao Arevalo, Mary Clare Sison Escaño, and Hideaki Kasai. J. Vac. Sci. Technol. A 33, 021402 (2015) +https://doi.org/10.1116/1.4903225 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = ((2.78E2/bar)/s)*(2.483E-9(mol/cm^2))*sqrt(2*pi*30(g/mol)*molar gas constant*298 kelvin) + +This is R3 in Table 1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 11, + label = "X + NO2 <=> NO2X", + degeneracy = 2.0, + kinetics = StickingCoefficient(A=1.4884e-06, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Single""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Arevalo_Pt111 +Original entry: NO2 + X <=> NO2_X +"First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals" +Ryan Lacdao Arevalo, Mary Clare Sison Escaño, and Hideaki Kasai. J. Vac. Sci. Technol. A 33, 021402 (2015) +https://doi.org/10.1116/1.4903225 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A = ((2.24E2/bar)/s)*(2.483E-9(mol/cm^2))*sqrt(2*pi*46(g/mol)*molar gas constant*298 kelvin) + +This is R7 in Table 1 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 9628d238d3..1624611173 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -307,3 +307,27 @@ facet = "111", ) +entry( + index = 14, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH3 + X <=> NH3_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +Scitcking coefficient from Schneider_Pt111 + +This is reaction (2) in Table S2 +""", + metal = "Rh", + facet = "211", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index 815e9bce68..cf85ec5753 100644 --- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt @@ -150,3 +150,9 @@ OX 1 *1 O u0 p2 c0 {2,D} 2 *3 X u0 p0 c0 {1,D} +NO2X +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 *3 X u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index edf00ef339..975d32e536 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1282,3 +1282,133 @@ facet = "111", ) +entry( + index = 53, + label = "NOX + NX <=> N2OX + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.54e+20,'cm^2/(mol*s)'), n=0, Ea=(211313,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: N_X + NO_X <=> N2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 +A factor revise from 1.54E21 to 1.54E20 base on the ammonia model + +Ea = 2.19eV = 211313.1J/mol + +This is reaction (14) in Table S2 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 54, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.04e+21,'cm^2/(mol*s)'), n=0, Ea=(117718,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH2_X + X <=> NH_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 1.22eV = 117717.8J/mol + +This is reaction (2) in Table S4 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 55, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(3.2e+21,'cm^2/(mol*s)'), n=0, Ea=(88770.8,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH_X + X <=> N_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 0.92eV = 88770.8J/mol + +This is reaction (3) in Table S4 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 56, + label = "HX_5 + OX <=> HOX_1 + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.13e+21,'cm^2/(mol*s)'), n=0, Ea=(85876.1,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: H_X + O_X <=> OH_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 0.89eV = 85876.1J/mol + +This is reaction (4) in Table S4 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 57, + label = "NOX + OX <=> NO2X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.776e+22,'cm^2/(mol*s)'), n=0, Ea=(115788,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Arevalo_Pt111 +Original entry: NO_X + O_X <=> NO2_X + X +"First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals" +Ryan Lacdao Arevalo, Mary Clare Sison Escaño, and Hideaki Kasai. J. Vac. Sci. Technol. A 33, 021402 (2015) +https://doi.org/10.1116/1.4903225 + +This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. +A (at 300K) = 4.41E13(1/s)/2.483E-9(mol/cm^2) = 1.776E22 cm^2/(mol*s) + +Ea = 1.2eV * 96490J/eV mol = 115788J/mol + +This is R5 in Table 1 +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index d6b5d25a33..6a9c507ad8 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -689,3 +689,55 @@ facet = "111", ) +entry( + index = 29, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.36e+20,'cm^2/(mol*s)'), n=0, Ea=(88770.8,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: NH3_X + X <=> NH2_X + H_X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 0.92eV = 88770.8J/mol + +This is reaction (1) in Table S4 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 30, + label = "H* + OH* <=> H2O* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.8e+21,'cm^2/(mol*s)'), n=0, Ea=(96490,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +Original entry: H_X + OH_X <=> H2O_X + X +"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +Hanyu Ma, and William F.Schneider +Journal of Catalysis 383 (2020) 322–330 +https://doi.org/10.1016/j.jcat.2020.01.029 + +A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Rh211 + +Ea = 1eV = 96490J/mol + +This is reaction (5) in Table S4 +""", + metal = "Rh", + facet = "211", +) + From c3c574713f15496626d1404432019bbb0bf0096d Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 20:09:44 -0400 Subject: [PATCH 16/22] add training reactions from Ishikawa_Rh111 library --- .../training/reactions.py | 27 ++++++++++ .../training/dictionary.txt | 11 ++++ .../training/reactions.py | 54 +++++++++++++++++++ 3 files changed, 92 insertions(+) diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 975d32e536..0ae7142405 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1412,3 +1412,30 @@ facet = "111", ) +entry( + index = 58, + label = "NOX + OX <=> NO2X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.52e+19,'cm^2/(mol*s)'), n=1.015, Ea=(155285,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Ishikawa_Rh111 +Original entry: NO_X + O_X <=> NO2_X + X +"First-Principles Microkinetic Analysis of NO + CO Reactions on +Rh(111) Surface toward Understanding NOx Reduction Pathways" +Atsushi Ishikawa and Yoshitaka Tateyama +J. Phys. Chem. C 2018, 122, 30, 17378–17388 +https://doi.org/10.1021/acs.jpcc.8b05906 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameters is calculed from +Table 2. Activation Energy (Ea) +and +Table S3. Reaction rate constant at different temperatures +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt index 8342f01b27..afa6249334 100644 --- a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/dictionary.txt @@ -42,3 +42,14 @@ HNOX 3 H u0 p0 c0 {2,S} 4 *1 X u0 p0 c0 +N2OX +1 *2 O u0 p2 c0 {2,D} +2 *3 N u0 p0 c+1 {1,D} {3,D} +3 N u0 p2 c-1 {2,D} +4 *1 X u0 p0 c0 + +N2X +1 *3 N u0 p0 c+1 {2,D} {3,D} +2 N u0 p2 c-1 {1,D} +3 *4 X u0 p0 c0 {1,D} + diff --git a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py index 0b9eaf6b2f..d2b38922d9 100644 --- a/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Double_vdW/training/reactions.py @@ -100,3 +100,57 @@ facet = "111", ) +entry( + index = 5, + label = "X_4 + N2OX <=> O* + N2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.12e+19,'cm^2/(mol*s)'), n=1.004, Ea=(63657,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_Double_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Ishikawa_Rh111 +Original entry: N2O_X + X <=> N2_X + O_X +"First-Principles Microkinetic Analysis of NO + CO Reactions on +Rh(111) Surface toward Understanding NOx Reduction Pathways" +Atsushi Ishikawa and Yoshitaka Tateyama +J. Phys. Chem. C 2018, 122, 30, 17378–17388 +https://doi.org/10.1021/acs.jpcc.8b05906 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameters is calculed from +Table 2. Activation Energy (Ea) +and +Table S3. Reaction rate constant at different temperatures +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 6, + label = "CO* + O* <=> CO2* + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.73e+20,'cm^2/(mol*s)'), n=1.001, Ea=(119598,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_Double_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/DOC/Ishikawa_Rh111 +Original entry: CO_X + O_X <=> CO2_X + X +"First-Principles Microkinetic Analysis of NO + CO Reactions on +Rh(111) Surface toward Understanding NOx Reduction Pathways" +Atsushi Ishikawa and Yoshitaka Tateyama +J. Phys. Chem. C 2018, 122, 30, 17378–17388 +https://doi.org/10.1021/acs.jpcc.8b05906 + +This reaction used RMG's surface site density of Rh111 = 2.656E-09(mol/cm^2) to calculate the A factor. +The modified Arrhenius parameters is calculed from +Table 2. Activation Energy (Ea) +and +Table S3. Reaction rate constant at different temperatures +""", + metal = "Rh", + facet = "111", +) + From 959d3e3c77edb5939cdf36f83ce13bcd0e8d1853 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 20:15:54 -0400 Subject: [PATCH 17/22] add training reactions from Vlachos_Rh library --- .../training/dictionary.txt | 13 +++ .../Surface_Abstraction/training/reactions.py | 24 +++++ .../training/dictionary.txt | 50 ++++++++++ .../training/reactions.py | 96 +++++++++++++++++++ .../training/dictionary.txt | 27 ++++-- .../training/reactions.py | 42 ++++++++ .../training/dictionary.txt | 11 +++ .../training/reactions.py | 42 ++++++++ .../training/reactions.py | 96 +++++++++++++++++++ .../training/reactions.py | 24 +++++ .../training/dictionary.txt | 1 + .../training/reactions.py | 24 +++++ 12 files changed, 444 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt index f8fe44c7d4..f91772612b 100644 --- a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt @@ -80,3 +80,16 @@ NX 1 *3 N u0 p1 c0 {2,T} 2 *5 X u0 p0 c0 {1,T} +CH3X +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} + +CH2X +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} + diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index 1314200755..d17b7916d5 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -575,3 +575,27 @@ facet = "211", ) +entry( + index = 24, + label = "CH3X + O* <=> OH* + CH2X", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1.19e+20,'cm^2/(mol*s)'), n=-0.1906, Ea=(6.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH3_X + O_X <=> CH2_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 2.96E11(1/s)/2.49E-9(mol/cm^2) = 1.19E20 cm^2/(mol*s) + +This is R63 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt index bcf06507e1..df3e30f1ce 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt @@ -138,3 +138,53 @@ NOX 2 *2 N u0 p1 c0 {1,D} {3,S} 3 *1 X u0 p0 c0 {2,S} +H2OX +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 + +HX +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} + +CHO2X +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} + +CH2X +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} + +CH3X +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} + +CHX +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} + +CH2X-2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} + +CX +1 *4 C u0 p0 c0 {2,Q} +2 *5 X u0 p0 c0 {1,Q} + +CHX-2 +1 *4 C u0 p0 c0 {2,S} {3,T} +2 *3 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} + diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index 92ffed5216..f1d941fbad 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -1029,3 +1029,99 @@ facet = "211", ) +entry( + index = 42, + label = "CO* + H2OX <=> HX + CHO2X", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34e+20,'cm^2/(mol*s)'), n=-0.2222, Ea=(19.5,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CO_X + H2O_X <=> COOH_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 3.34E11(1/s)/2.49E-9(mol/cm^2) = 1.34E20 cm^2/(mol*s) + +This is R35 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 43, + label = "CH2X + H2O* <=> OH_2* + CH3X", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.3e+19,'cm^2/(mol*s)'), n=-0.7208, Ea=(20.3,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH2_X + H2O_X <=> CH3_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 5.73E10(1/s)/2.49E-9(mol/cm^2) = 2.30E19 cm^2/(mol*s) + +This is R69 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 44, + label = "CHX + H2O* <=> OH_2* + CH2X-2", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.61e+20,'cm^2/(mol*s)'), n=-0.5033, Ea=(21.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH_X + H2O_X <=> CH2_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 6.49E11(1/s)/2.49E-9(mol/cm^2) = 2.61E20 cm^2/(mol*s) + +This is R71 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 45, + label = "CX + H2O* <=> OH_2* + CHX-2", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.91e+20,'cm^2/(mol*s)'), n=-0.3882, Ea=(17,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Abstraction_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: C_X + H2O_X <=> CH_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 9.74E11(1/s)/2.49E-9(mol/cm^2) = 3.91E20 cm^2/(mol*s) + +This is R73 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt index 19da83fcb7..5a49b2df51 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt @@ -9,19 +9,34 @@ H2 2 *2 H u0 p0 c0 {1,S} HX_3 -1 *1 H u0 p0 {2,S} -2 *3 X u0 p0 {1,S} +1 *1 H u0 p0 c0 {2,S} +2 *3 X u0 p0 c0 {1,S} HX_4 -1 *2 H u0 p0 {2,S} -2 *4 X u0 p0 {1,S} +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} HOX_1 1 *1 O u0 p2 c0 {2,S} {3,S} -2 *3 X u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} H2O 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index 9de35f2a2f..f426a57c8f 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -74,3 +74,45 @@ # """, # metal = "Pt" # ) +entry( + index = 3, + label = "X_3 + X_4 + H2 <=> HX_3 + HX_4", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.773, n=0.9387, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """H2 Surface_Adsorption_Dissociative""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: H2 + X + X <=> H_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +This is R1 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 4, + label = "X_3 + X_4 + CH4 <=> CH3X + HX_4", + degeneracy = 2.0, + kinetics = StickingCoefficient(A=0.572, n=0.7883, Ea=(14.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH4 + X + X <=> CH3_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +This is R55 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt index 723d33b90f..4d7390c5da 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt @@ -69,3 +69,14 @@ H2 1 *1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} +CO2-2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +CO2X-2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 X u0 p0 c0 + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 1624611173..7e391084f0 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -331,3 +331,45 @@ facet = "211", ) +entry( + index = 15, + label = "X + H2O <=> H2OX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.0772, n=1.4067, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: H2O + X <=> H2O_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +This is R13 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 16, + label = "X + CO2-2 <=> CO2X-2", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.367, n=-2.3294, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CO2 + X <=> CO2_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +This is R21 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 0ae7142405..2b3257954a 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1439,3 +1439,99 @@ facet = "111", ) +entry( + index = 59, + label = "X_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.3e+20,'cm^2/(mol*s)'), n=-0.4123, Ea=(7.5,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: COOH_X + X <=> CO_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 1.07E12(1/s)/2.49E-9(mol/cm^2) = 4.30E20 cm^2/(mol*s) + +This is R31 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 60, + label = "X_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(1e+19,'cm^2/(mol*s)'), n=0.0862, Ea=(12.2,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_Dissociative""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH3_X + X <=> CH2_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 2.49E10(1/s)/2.49E-9(mol/cm^2) = 1.00E19 cm^2/(mol*s) + +This is R57 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 61, + label = "X_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.21e+19,'cm^2/(mol*s)'), n=-0.1312, Ea=(21.7,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH2_X + X <=> CH_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 5.50E10(1/s)/2.49E-9(mol/cm^2) = 2.21E19 cm^2/(mol*s) + +This is R59 in Table 4 +""", + metal = "Rh", +) + +entry( + index = 62, + label = "X_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.84e+21,'cm^2/(mol*s)'), n=-0.2464, Ea=(28.9,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CH_X + X <=> C_X + H_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 4.58E12(1/s)/2.49E-9(mol/cm^2) = 1.84E21 cm^2/(mol*s) + +This is R61 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 6a9c507ad8..77f7c7ea81 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -741,3 +741,27 @@ facet = "211", ) +entry( + index = 31, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.31e+20,'cm^2/(mol*s)'), n=0.0281, Ea=(18.6,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: H2O_X + X <=> H_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 5.74E11(1/s)/2.49E-9(mol/cm^2) = 2.31E20 cm^2/(mol*s) + +This is R7 in Table 4 +""", + metal = "Rh", +) + diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt index cc44785f46..d2b8dd497f 100644 --- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt @@ -21,3 +21,4 @@ H2O* 2 *4 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 *5 X u0 p0 c0 + diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py index 490c88d1e3..bd70be7a79 100644 --- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py @@ -30,3 +30,27 @@ """, metal = "Cu", ) +entry( + index = 2, + label = "H2O* + CO2* <=> COOH* + OH*", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(7.15e+20,'cm^2/(mol*s)'), n=-0.1992, Ea=(13.1,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Dual_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Methane/Vlachos_Rh +Original entry: CO2_X + H2O_X <=> COOH_X + OH_X +"Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models" +Vlachos et al. (2008) +Journal of Catalysis,259(2), 211-222, 0021-9517 +DOI: 10.1016/j.jcat.2008.08.008.D.G. + +Surface site density of Rh from the paper = 2.49E-9(mol/cm^2). +A = 1.78E12(1/s)/2.49E-9(mol/cm^2) = 7.15E20 cm^2/(mol*s) + +This is R39 in Table 4 +""", + metal = "Rh", +) + From 718c831840665eb74509390845caad9e5b4002ed Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 20:27:33 -0400 Subject: [PATCH 18/22] comment out the reactions of SurfaceArrhenius type in Surface_Adsorption_Single and Surface_Adsorption_vdW families --- .../training/reactions.py | 383 +++++++++--------- .../training/reactions.py | 187 ++++----- 2 files changed, 286 insertions(+), 284 deletions(-) diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 7591eb197e..48ed3715a2 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -28,198 +28,199 @@ This is R48""", metal = "Pt", ) -entry( - index = 2, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.41e+16,'1/s'), n=0, Ea=(154800,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 -Original entry: NO_X <=> NO + X -"Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" -Kraehnert et al.(2008) -Chemical Engineering Journal,137(2), 361-375 -https://doi.org/10.1016/j.cej.2007.05.005 - -A = k/exp(-Ea/RT) = 1.24(1/s)/exp(-154800(J/mol)/8.314(J/mol/K)/658K) = 2.41E16 (1/s) - -Table 3, R4 -""", - metal = "Pt", - facet = "111", -) - -entry( - index = 3, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.5e+13,'1/s'), n=0, Ea=(143000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 -Original entry: NO_X <=> NO + X -"Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" -Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. -https://doi.org/10.1016/S1385-8947(02)00068-2 - -This is L12 in Table 3 -""", - metal = "Pt", - facet = "111", -) - -entry( - index = 4, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.6e+17,'1/s'), n=0, Ea=(184296,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 -Original entry: NO_X <=> NO + X -"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. -https://doi.org/10.1021/acscatal.8b04251 - -Ea = 1.91eV = 184295.9J/mol - -This is R13 in Table S2 and S4 -""", - metal = "Pt", - facet = "111", -) - -entry( - index = 5, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.3e+17,'1/s'), n=0, Ea=(224822,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 -Original entry: NO_X <=> NO + X -"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. -https://doi.org/10.1021/acscatal.8b04251 - -Ea = 2.33eV = 224821.7J/mol - -This is R13 in Table S2 and S4 -""", - metal = "Pt", - facet = "211", -) - -entry( - index = 6, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(221927,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 -Original entry: NO_X <=> NO + X -"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" -Hanyu Ma, and William F.Schneider -Journal of Catalysis 383 (2020) 322–330 -https://doi.org/10.1016/j.jcat.2020.01.029 - -Ea = 2.3eV = 221927J/mol - -This is reaction (13) in Table S3 -""", - metal = "Pd", - facet = "111", -) - -entry( - index = 7, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.55e+13,'1/s'), n=0, Ea=(225787,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 -Original entry: NO_X <=> NO + X -"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" -Hanyu Ma, and William F.Schneider -Journal of Catalysis 383 (2020) 322–330 -https://doi.org/10.1016/j.jcat.2020.01.029 - -A factor from Schneider_Pt211 library and scale up by RMG's surface site density of Pd211 -A factor revised from 3.7E17 =6.55E13 base on the models - -Ea = 2.34eV = 225786.6J/mol - -This is reaction (13) in Table S2 -""", - metal = "Pd", - facet = "211", -) - -entry( - index = 8, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.55e+15,'1/s'), n=0, Ea=(241225,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 -Original entry: NO_X <=> NO + X -"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" -Hanyu Ma, and William F.Schneider -Journal of Catalysis 383 (2020) 322–330 -https://doi.org/10.1016/j.jcat.2020.01.029 - -A factor calculated from the equation proposed by Campbell1 et al. (2013) - -Ea = 2.5eV = 241225J/mol - -This is reaction (13) in Table S3 -""", - metal = "Rh", - facet = "111", -) - -entry( - index = 9, - label = "NO_X <=> NO + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(270172,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_Single""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 -Original entry: NO_X <=> NO + X -"DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" -Hanyu Ma, and William F.Schneider -Journal of Catalysis 383 (2020) 322–330 -https://doi.org/10.1016/j.jcat.2020.01.029 -A factor from Schneider_Pt111 library and revise from 2.6E17 to 2.6E12 base on the model -Ea = 2.8eV = 270172J/mol - -This is reaction (13) in Table S2 -""", - metal = "Rh", - facet = "211", -) +# entry( +# index = 2, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.41e+16,'1/s'), n=0, Ea=(154800,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 +# Original entry: NO_X <=> NO + X +# "Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" +# Kraehnert et al.(2008) +# Chemical Engineering Journal,137(2), 361-375 +# https://doi.org/10.1016/j.cej.2007.05.005 + +# A = k/exp(-Ea/RT) = 1.24(1/s)/exp(-154800(J/mol)/8.314(J/mol/K)/658K) = 2.41E16 (1/s) + +# Table 3, R4 +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 3, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.5e+13,'1/s'), n=0, Ea=(143000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Rebrov_Pt111 +# Original entry: NO_X <=> NO + X +# "Development of the kinetic model of platinum catalyzed ammonia oxidation in a microreactor" +# Rebrov et al. (2002). Chemical Engineering Journal, 90, 61–76. +# https://doi.org/10.1016/S1385-8947(02)00068-2 + +# This is L12 in Table 3 +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 4, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.6e+17,'1/s'), n=0, Ea=(184296,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 +# Original entry: NO_X <=> NO + X +# "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# https://doi.org/10.1021/acscatal.8b04251 + +# Ea = 1.91eV = 184295.9J/mol + +# This is R13 in Table S2 and S4 +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 5, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.3e+17,'1/s'), n=0, Ea=(224822,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 +# Original entry: NO_X <=> NO + X +# "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." +# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# https://doi.org/10.1021/acscatal.8b04251 + +# Ea = 2.33eV = 224821.7J/mol + +# This is R13 in Table S2 and S4 +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 6, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(221927,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd111 +# Original entry: NO_X <=> NO + X +# "DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +# Hanyu Ma, and William F.Schneider +# Journal of Catalysis 383 (2020) 322–330 +# https://doi.org/10.1016/j.jcat.2020.01.029 + +# Ea = 2.3eV = 221927J/mol + +# This is reaction (13) in Table S3 +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 7, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.55e+13,'1/s'), n=0, Ea=(225787,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pd211 +# Original entry: NO_X <=> NO + X +# "DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +# Hanyu Ma, and William F.Schneider +# Journal of Catalysis 383 (2020) 322–330 +# https://doi.org/10.1016/j.jcat.2020.01.029 + +# A factor from Schneider_Pt211 library and scale up by RMG's surface site density of Pd211 +# A factor revised from 3.7E17 =6.55E13 base on the models + +# Ea = 2.34eV = 225786.6J/mol + +# This is reaction (13) in Table S2 +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 8, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.55e+15,'1/s'), n=0, Ea=(241225,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh111 +# Original entry: NO_X <=> NO + X +# "DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +# Hanyu Ma, and William F.Schneider +# Journal of Catalysis 383 (2020) 322–330 +# https://doi.org/10.1016/j.jcat.2020.01.029 + +# A factor calculated from the equation proposed by Campbell1 et al. (2013) + +# Ea = 2.5eV = 241225J/mol + +# This is reaction (13) in Table S3 +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 9, +# label = "NO_X <=> NO + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.6e+12,'1/s'), n=0, Ea=(270172,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_Single""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Schneider_Rh211 +# Original entry: NO_X <=> NO + X +# "DFT and microkinetic comparison of Pt, Pd and Rh-catalyzed ammonia oxidation" +# Hanyu Ma, and William F.Schneider +# Journal of Catalysis 383 (2020) 322–330 +# https://doi.org/10.1016/j.jcat.2020.01.029 + +# A factor from Schneider_Pt111 library and revise from 2.6E17 to 2.6E12 base on the model +# Ea = 2.8eV = 270172J/mol + +# This is reaction (13) in Table S2 +# """, +# metal = "Rh", +# facet = "211", +# ) entry( index = 10, diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 7e391084f0..66902f6292 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -67,29 +67,30 @@ Catalysts, 2015, 5, 871-904""", metal = "Ni", ) -entry( - index = 4, - label = "H3NX <=> H3N + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.48e+09,'1/s'), n=0, Ea=(60900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_vdW""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 -Original entry: NH3_X <=> NH3 + X -"Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" -Kraehnert et al.(2008) -Chemical Engineering Journal,137(2), 361-375 -https://doi.org/10.1016/j.cej.2007.05.005 -A = k/exp(-Ea/RT) = 2.17(1/s)/exp(-60900(J/mol)/8.314(J/mol/K)/658K) = 1.48E09 (1/s) - -Table 3, R1 -""", - metal = "Pt", - facet = "111", -) +# entry( +# index = 4, +# label = "H3NX <=> H3N + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.48e+09,'1/s'), n=0, Ea=(60900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_vdW""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Kraehnert_Pt111 +# Original entry: NH3_X <=> NH3 + X +# "Kinetics of ammonia oxidation over Pt foil studied in a micro-structured quartz-reactor" +# Kraehnert et al.(2008) +# Chemical Engineering Journal,137(2), 361-375 +# https://doi.org/10.1016/j.cej.2007.05.005 + +# A = k/exp(-Ea/RT) = 2.17(1/s)/exp(-60900(J/mol)/8.314(J/mol/K)/658K) = 1.48E09 (1/s) + +# Table 3, R1 +# """, +# metal = "Pt", +# facet = "111", +# ) entry( index = 5, @@ -115,77 +116,77 @@ facet = "111", ) -entry( - index = 6, - label = "H3NX <=> H3N + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(72149.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_vdW""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 -Original entry: NH3_X <=> NH3 + X -"Kinetic and mechanistic analysis of NH3 decomposition -on Ru(0001), Ru(111) and Ir(111) surfaces" -Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 -DOI: 10.1039/d1na00015b - -Ea was calculated from A factor and k rate constant in Table 3 - -This is D1 in Table 3 -""", - metal = "Ru", - facet = "0001", -) - -entry( - index = 7, - label = "X + N2 <=> N2X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.29e+08,'cm^3/(mol*s)'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """Surface_Adsorption_vdW""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 -Original entry: N2 + X <=> N2_X -"Kinetic and mechanistic analysis of NH3 decomposition -on Ru(0001), Ru(111) and Ir(111) surfaces" -Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 -DOI: 10.1039/d1na00015b - -Ea was calculated from A factor and k rate constant in Table 3 - -This is A2 in Table 3 -""", - metal = "Ru", - facet = "0001", -) - -entry( - index = 8, - label = "H2X <=> H2 + X", - degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), - rank = 3, - shortDesc = """H2 Surface_Adsorption_vdW""", - longDesc = -""" -Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 -Original entry: H2_X <=> H2 + X -"Kinetic and mechanistic analysis of NH3 decomposition -on Ru(0001), Ru(111) and Ir(111) surfaces" -Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 -DOI: 10.1039/d1na00015b - -Ea was calculated from A factor and k rate constant in Table 3 - -This is D3 in Table 3 -""", - metal = "Ru", - facet = "0001", -) +# entry( +# index = 6, +# label = "H3NX <=> H3N + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(72149.6,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_vdW""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +# Original entry: NH3_X <=> NH3 + X +# "Kinetic and mechanistic analysis of NH3 decomposition +# on Ru(0001), Ru(111) and Ir(111) surfaces" +# Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +# DOI: 10.1039/d1na00015b + +# Ea was calculated from A factor and k rate constant in Table 3 + +# This is D1 in Table 3 +# """, +# metal = "Ru", +# facet = "0001", +# ) + +# entry( +# index = 7, +# label = "X + N2 <=> N2X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.29e+08,'cm^3/(mol*s)'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """Surface_Adsorption_vdW""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +# Original entry: N2 + X <=> N2_X +# "Kinetic and mechanistic analysis of NH3 decomposition +# on Ru(0001), Ru(111) and Ir(111) surfaces" +# Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +# DOI: 10.1039/d1na00015b + +# Ea was calculated from A factor and k rate constant in Table 3 + +# This is A2 in Table 3 +# """, +# metal = "Ru", +# facet = "0001", +# ) + +# entry( +# index = 8, +# label = "H2X <=> H2 + X", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(1.29e+08,'1/s'), n=0, Ea=(24483,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), +# rank = 3, +# shortDesc = """H2 Surface_Adsorption_vdW""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/Ammonia/Roldan_Ru0001 +# Original entry: H2_X <=> H2 + X +# "Kinetic and mechanistic analysis of NH3 decomposition +# on Ru(0001), Ru(111) and Ir(111) surfaces" +# Alberto Roldan et al. Nanoscale Adv., 2021, 3, 1624 +# DOI: 10.1039/d1na00015b + +# Ea was calculated from A factor and k rate constant in Table 3 + +# This is D3 in Table 3 +# """, +# metal = "Ru", +# facet = "0001", +# ) entry( index = 9, From 4e56eeb747acffae509ca22d11e92fde77b6f8fa Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 23:00:52 -0400 Subject: [PATCH 19/22] add training reactions from Vlachos_Ru0001 library with coverage_dependence --- .../training/reactions.py | 22 +++++++ .../training/reactions.py | 22 +++++++ .../training/reactions.py | 66 +++++++++++++++++++ .../training/reactions.py | 33 ++++++++++ 4 files changed, 143 insertions(+) diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index f426a57c8f..525b32eda4 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -116,3 +116,25 @@ metal = "Rh", ) +entry( + index = 5, + label = "X_3 + X_4 + H2 <=> HX_3 + HX_4", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.87, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """H2 Surface_Adsorption_Dissociative""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Vlachos_Ru0001 +Original entry: H2 + X + X <=> H_X + H_X +"The role of adsorbate–adsorbate interactions in the rate controlling step +and the most abundant reaction intermediate of NH3 decomposition on Ru" +D.G. Vlachos et al. (2004). Catalysis Letters 96, 13–22. +https://doi.org/10.1023/B:CATL.0000029523.22277.e1 + +This is R1 in Table 2 (set A) +""", + metal = "Ru", + facet = "0001", +) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 66902f6292..2dccb75d79 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -374,3 +374,25 @@ metal = "Rh", ) +entry( + index = 17, + label = "X + H3N <=> H3NX", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.00015, n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = """Surface_Adsorption_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Vlachos_Ru0001 +Original entry: NH3 + X <=> NH3_X +"The role of adsorbate–adsorbate interactions in the rate controlling step +and the most abundant reaction intermediate of NH3 decomposition on Ru" +D.G. Vlachos et al. (2004). Catalysis Letters 96, 13–22. +https://doi.org/10.1023/B:CATL.0000029523.22277.e1 + +This is R11 in Table 2 (set A) +""", + metal = "Ru", + facet = "0001", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 2b3257954a..a03dad1803 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1535,3 +1535,69 @@ metal = "Rh", ) +entry( + index = 63, + label = "X_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius( + A=(7.22e+20,'cm^2/(mol*s)'), + n=0, + Ea=(5.3,'kcal/mol'), + T0=(1,'K'), Tmin=(200,'K'), + Tmax=(3000,'K'), + coverage_dependence = {'N_X': {'a':0.0, 'm':0.0, 'E':(15.5, 'kcal/mol')}, + 'H_X': {'a':0.0, 'm':0.0, 'E':(1.0, 'kcal/mol')}} + ), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Vlachos_Ru0001 +Original entry: NH_X + X <=> N_X + H_X +"The role of adsorbate–adsorbate interactions in the rate controlling step +and the most abundant reaction intermediate of NH3 decomposition on Ru" +D.G. Vlachos et al. (2004). Catalysis Letters 96, 13–22. +https://doi.org/10.1023/B:CATL.0000029523.22277.e1 + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 1.9E12(1/s)/2.630E-9(mol/cm^2) = 7.22E20 cm^2/(mol*s) + +This is R5 in Table 2 (set A) +""", + metal = "Ru", + facet = "0001", +) + +entry( + index = 64, + label = "X_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius( + A = (7.6e+20,'cm^2/(mol*s)'), + n = 0, + Ea = (20.1,'kcal/mol'), + T0 = (1,'K'), + Tmin=(200,'K'), + Tmax=(3000,'K'), + coverage_dependence = {'H_X': {'a':0.0, 'm':0.0, 'E':(1.2, 'kcal/mol')}} + ), + rank = 3, + shortDesc = """Surface_Dissociation""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Vlachos_Ru0001 +Original entry: NH2_X + X <=> NH_X + H_X +"The role of adsorbate–adsorbate interactions in the rate controlling step +and the most abundant reaction intermediate of NH3 decomposition on Ru" +D.G. Vlachos et al. (2004). Catalysis Letters 96, 13–22. +https://doi.org/10.1023/B:CATL.0000029523.22277.e1 + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 2E12(1/s)/2.630E-9(mol/cm^2) = 7.60E20 cm^2/(mol*s) + +This is R7 in Table 2 (set A) +""", + metal = "Ru", + facet = "0001", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 77f7c7ea81..2b8cf99c8d 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -765,3 +765,36 @@ metal = "Rh", ) +entry( + index = 32, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius( + A = (7.6e+20,'cm^2/(mol*s)'), + n = 0, + Ea = (18.7,'kcal/mol'), + T0 = (1,'K'), + Tmin = (200,'K'), + Tmax=(3000,'K'), + coverage_dependence = {'H_X': {'a':0.0, 'm':0.0, 'E':(1.3, 'kcal/mol')}} + ), + rank = 3, + shortDesc = """Surface_Dissociation_vdW""", + longDesc = +""" +Training reaction from kinetics library: Surface/Ammonia/Vlachos_Ru0001 +Original entry: NH3_X + X <=> NH2_X + H_X +"The role of adsorbate–adsorbate interactions in the rate controlling step +and the most abundant reaction intermediate of NH3 decomposition on Ru" +D.G. Vlachos et al. (2004). Catalysis Letters 96, 13–22. +https://doi.org/10.1023/B:CATL.0000029523.22277.e1 + +This reaction used RMG's surface site density of Ru0001 = 2.630E-9(mol/cm^2) to calculate the A factor. +A = 2E12(1/s)/2.630E-9(mol/cm^2) = 7.60E20 cm^2/(mol*s) + +This is R9 in Table 2 (set A) +""", + metal = "Ru", + facet = "0001", +) + From d150ea10d02516309e17e220e8ad4c2b3e7b85d8 Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Fri, 23 Jul 2021 23:31:47 -0400 Subject: [PATCH 20/22] add training reactions from Nitrogen library with coverage_dependence --- .../training/reactions.py | 29 +++++++++++++++++++ .../training/reactions.py | 23 +++++++++++++++ 2 files changed, 52 insertions(+) diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index 48ed3715a2..a7a2aaad21 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -270,3 +270,32 @@ facet = "111", ) +entry( + index = 12, + label = "X + NO <=> NO_X", + degeneracy = 1.0, + kinetics = StickingCoefficient(A=0.85, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = u"""Surface_Adsorption_Single""", + longDesc = """ + Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases + Deutschmann et al. (2009) + doi:10.1016/j.apcatb.2009.05.006 + """, + metal = "Pt", +) + +entry( + index = 13, + label = "X + NO2 <=> NO2X", + degeneracy = 2.0, + kinetics = StickingCoefficient(A=0.9, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 3, + shortDesc = u"""Surface_Adsorption_Single""", + longDesc = """ + Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases + Deutschmann et al. (2009) + doi:10.1016/j.apcatb.2009.05.006 + """, + metal = "Pt", +) diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index a03dad1803..7a9b4bb9f8 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -1601,3 +1601,26 @@ facet = "0001", ) +entry( + index = 65, + label = "NOX + OX <=> NO2X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius( + A = (1.3e17, 'cm^2/(mol*s)'), + n = 0.0, + Ea = (133, 'kJ/mol'), + T0=(1,'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + coverage_dependence = {'CO_X': {'a':0.0, 'm':0.0, 'E':(75, 'kJ/mol')}}, + ), + rank = 3, + shortDesc = u"""Surface_Dissociation""", + longDesc = """ + Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases + Deutschmann et al. (2009) + doi:10.1016/j.apcatb.2009.05.006 + """, + metal = "Pt", +) + From f8a2b0543a1051c281a2f8b875ce164281378c4f Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Tue, 10 Aug 2021 12:34:20 -0400 Subject: [PATCH 21/22] Fixed the typos of the authors' names in surface kinetics families and libraries --- .../Surface_Abstraction/training/reactions.py | 12 +++--- .../training/reactions.py | 2 +- .../training/reactions.py | 22 +++++----- .../training/reactions.py | 4 +- .../training/reactions.py | 4 +- .../training/reactions.py | 16 +++---- .../training/reactions.py | 8 ++-- .../Surface/Ammonia/Popa_Rh111/reactions.py | 14 +++---- .../Ammonia/Schneider_Pt111/reactions.py | 42 +++++++++---------- .../Ammonia/Schneider_Pt211/reactions.py | 42 +++++++++---------- 10 files changed, 83 insertions(+), 83 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index d17b7916d5..5de9cccb98 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -173,7 +173,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -202,7 +202,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -277,7 +277,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH2_X +O_X <=> NH_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -302,7 +302,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH_X + O_X <=> N_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -327,7 +327,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH2_X +O_X <=> NH_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -352,7 +352,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH_X + O_X <=> N_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py index 7512f5319b..e22abbf811 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/training/reactions.py @@ -44,7 +44,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index f1d941fbad..ac4153916b 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -247,7 +247,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -276,7 +276,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -305,7 +305,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -426,7 +426,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH3_X +O_X <=> NH2_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -451,7 +451,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH2_X + OH_X <=> NH_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -476,7 +476,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH_X + OH_X <=> N_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -501,7 +501,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: OH_X + OH_X <=> O_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -525,7 +525,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH3_X +O_X <=> NH2_X + OH_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -550,7 +550,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH2_X + OH_X <=> NH_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -575,7 +575,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH_X + OH_X <=> N_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -600,7 +600,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: OH_X + OH_X <=> O_X + H2O_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. diff --git a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py index a7a2aaad21..972d4b7957 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -86,7 +86,7 @@ # Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 # Original entry: NO_X <=> NO + X # "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. # https://doi.org/10.1021/acscatal.8b04251 # Ea = 1.91eV = 184295.9J/mol @@ -109,7 +109,7 @@ # Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 # Original entry: NO_X <=> NO + X # "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. # https://doi.org/10.1021/acscatal.8b04251 # Ea = 2.33eV = 224821.7J/mol diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index 2dccb75d79..2a862cd55e 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -200,7 +200,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH3 + X <=> NH3_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -224,7 +224,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH3 + X <=> NH3_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index 7a9b4bb9f8..4f96e65c99 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -788,7 +788,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: N_X + NO_X <=> N2O_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -815,7 +815,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH2_X + X <=> NH_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -839,7 +839,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH_X + X <=> N_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -863,7 +863,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: H_X + O_X <=> OH_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from CPOX/Deutschmann @@ -886,7 +886,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: N_X + NO_X <=> N2O_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -911,7 +911,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH2_X + X <=> NH_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -935,7 +935,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH_X + X <=> N_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -959,7 +959,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: H_X + O_X <=> OH_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 2b8cf99c8d..6d8569299c 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -450,7 +450,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: NH3_X + X <=> NH2_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -474,7 +474,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111 Original entry: H_X + OH_X <=> H2O_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from CPOX/Deutschmann @@ -498,7 +498,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: NH3_X + X <=> NH2_X + H_X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -522,7 +522,7 @@ Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211 Original entry: H_X + OH_X <=> H2O_X + X "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 diff --git a/input/kinetics/libraries/Surface/Ammonia/Popa_Rh111/reactions.py b/input/kinetics/libraries/Surface/Ammonia/Popa_Rh111/reactions.py index af9e0fbe9b..0410165471 100644 --- a/input/kinetics/libraries/Surface/Ammonia/Popa_Rh111/reactions.py +++ b/input/kinetics/libraries/Surface/Ammonia/Popa_Rh111/reactions.py @@ -126,7 +126,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -157,7 +157,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -188,7 +188,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -219,7 +219,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -250,7 +250,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -281,7 +281,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g @@ -312,7 +312,7 @@ Based primarily on "Density-functional theory study of NHx oxidation and reverse reactions on the Rh (111) surface." -C. Popa, R. A. van Santen, and A. P. J. JansenJ. +C. Popa, R. A. van Santen, and A. P. J. Jansen. Phys. Chem. C 2007, 111, 9839– 9852. https://doi.org/10.1021/jp071072g diff --git a/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt111/reactions.py b/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt111/reactions.py index 9148464021..ca900199ac 100644 --- a/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt111/reactions.py +++ b/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt111/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" This library is built to import training reactions, based on: "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 """ @@ -23,7 +23,7 @@ shortDesc = u"""O2 Surface_Adsorption_Dissociative""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -48,7 +48,7 @@ shortDesc = u"""Surface_Adsorption_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -73,7 +73,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -99,7 +99,7 @@ shortDesc = u"""Surface_Abstraction""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -125,7 +125,7 @@ shortDesc = u"""Surface_Abstraction""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -151,7 +151,7 @@ shortDesc = u"""Surface_Abstraction_Single_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -177,7 +177,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -203,7 +203,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -229,7 +229,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -256,7 +256,7 @@ # shortDesc = u"""Surface_Adsorption_vdW""", # longDesc = u""" # "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. # https://doi.org/10.1021/acscatal.8b04251 # Ea = 0.19eV = 18333.1J/mol @@ -280,7 +280,7 @@ shortDesc = u"""N2 Surface_Adsorption_Dissociative""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -308,7 +308,7 @@ shortDesc = u"""Nitrogen/51""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -335,7 +335,7 @@ shortDesc = u"""Surface_Adsorption_Single""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 Ea = 1.91eV = 184295.9J/mol @@ -359,7 +359,7 @@ shortDesc = u"""""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor. @@ -387,7 +387,7 @@ shortDesc = u"""Surface_Adsorption_Double""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This is R15 in Table S2 and S4 @@ -409,7 +409,7 @@ shortDesc = u"""Surface_Dissociation_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -434,7 +434,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -459,7 +459,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor is a mean value from other Pt111 libraries @@ -484,7 +484,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from CPOX/Deutschmann @@ -509,7 +509,7 @@ shortDesc = u"""Surface_Dissociation_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from CPOX/Deutschmann diff --git a/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt211/reactions.py b/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt211/reactions.py index 9fb29ab16c..d2c4a7ded2 100644 --- a/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt211/reactions.py +++ b/input/kinetics/libraries/Surface/Ammonia/Schneider_Pt211/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" This library is built to import training reactions, based on: "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 """ @@ -23,7 +23,7 @@ shortDesc = u"""O2 Surface_Adsorption_Dissociative""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -48,7 +48,7 @@ shortDesc = u"""Surface_Adsorption_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -73,7 +73,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -99,7 +99,7 @@ shortDesc = u"""Surface_Abstraction""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -125,7 +125,7 @@ shortDesc = u"""Surface_Abstraction""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -151,7 +151,7 @@ shortDesc = u"""Surface_Abstraction_Single_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -177,7 +177,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -203,7 +203,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -229,7 +229,7 @@ shortDesc = u"""Surface_Abstraction_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -256,7 +256,7 @@ # shortDesc = u"""Surface_Adsorption_vdW""", # longDesc = u""" # "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. # https://doi.org/10.1021/acscatal.8b04251 # Ea = 0.25eV = 24122.5J/mol @@ -280,7 +280,7 @@ shortDesc = u"""N2 Surface_Adsorption_Dissociative""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -306,7 +306,7 @@ shortDesc = u"""Nitrogen/51""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -332,7 +332,7 @@ shortDesc = u"""Surface_Adsorption_Single""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 Ea = 2.33eV = 224821.7J/mol @@ -356,7 +356,7 @@ shortDesc = u"""""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor. @@ -382,7 +382,7 @@ shortDesc = u"""Surface_Adsorption_Double/Surface_Adsorption_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 Ea = 0.1eV = 9649J/mol @@ -406,7 +406,7 @@ shortDesc = u"""Surface_Dissociation_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -431,7 +431,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -456,7 +456,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -481,7 +481,7 @@ shortDesc = u"""Surface_Dissociation""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 @@ -506,7 +506,7 @@ shortDesc = u"""Surface_Dissociation_vdW""", longDesc = u""" "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities." -DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. +Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414. https://doi.org/10.1021/acscatal.8b04251 A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211 From e879eae2f3bb4b9791adfe46dcbdd63b8e85ee5d Mon Sep 17 00:00:00 2001 From: Tingchenlee Date: Tue, 10 Aug 2021 12:43:26 -0400 Subject: [PATCH 22/22] revised Ea of R8 in Schneider_Rh111 --- .../families/Surface_Abstraction_vdW/training/reactions.py | 2 +- .../libraries/Surface/Ammonia/Schneider_Rh111/reactions.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py index ac4153916b..af0e1ee01a 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/training/reactions.py @@ -876,7 +876,7 @@ index = 36, label = "HNX-2 + OH_2* <=> H2O* + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(39561,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + kinetics = SurfaceArrhenius(A=(2.22e+21,'cm^2/(mol*s)'), n=0, Ea=(63683.4,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 3, shortDesc = """Surface_Abstraction_vdW""", longDesc = diff --git a/input/kinetics/libraries/Surface/Ammonia/Schneider_Rh111/reactions.py b/input/kinetics/libraries/Surface/Ammonia/Schneider_Rh111/reactions.py index a258f97a9e..a2f92f0b76 100644 --- a/input/kinetics/libraries/Surface/Ammonia/Schneider_Rh111/reactions.py +++ b/input/kinetics/libraries/Surface/Ammonia/Schneider_Rh111/reactions.py @@ -202,7 +202,7 @@ kinetics = SurfaceArrhenius( A = (2.22E21, 'cm^2/(mol*s)'), n = 0.0, - Ea = (39561, 'J/mol'), + Ea = (63683.4, 'J/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ),