diff --git a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt index 3cd99757ec..f91772612b 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 +58,38 @@ 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} + +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 da2f0f3774..5de9cccb98 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( @@ -115,3 +115,487 @@ """, 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", +) + +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. Jansen. +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. Jansen. +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", +) + +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", +) + +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." +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. +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." +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. +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", +) + +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." +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. +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." +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. +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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_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..e22abbf811 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 +8,207 @@ 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", +) + +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. Jansen. +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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/dictionary.txt b/input/kinetics/families/Surface_Abstraction_vdW/training/dictionary.txt index f9f7eb7c90..df3e30f1ce 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 +93,98 @@ 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} + +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} + +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 04df8e3bc0..af0e1ee01a 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( @@ -167,3 +167,961 @@ """, 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", +) + +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. Jansen. +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. Jansen. +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. Jansen. +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", +) + +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", +) + +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." +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. +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." +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. +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." +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. +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." +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. +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", +) + +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." +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. +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." +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. +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." +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. +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." +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. +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", +) + +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", +) + +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", +) + +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=(63683.4,'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: 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", +) + +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", +) + +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_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/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt index 2f4945a83c..5a49b2df51 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 @@ -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 9f5dcf2a6f..525b32eda4 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, @@ -53,8 +53,8 @@ ) # entry( -# index = 6, -# label = "HX_4 + HOX_1 <=> H2O + Ni_3 + Ni_4", +# index = 3, +# label = "HX_4 + HOX_1 <=> H2O + X_3 + X_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A = (4.02e14, 'm^2/(mol*s)'), @@ -74,3 +74,67 @@ # """, # 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", +) + +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_Single/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt index 65450d01ae..24ebc61300 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Single/training/dictionary.txt @@ -1,11 +1,25 @@ 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} -Pt +X 1 *2 X u0 p0 c0 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} + +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 4743daadbb..972d4b7957 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Single/training/reactions.py @@ -8,8 +8,8 @@ training set for generating rate rules to populate this kinetics family. """ entry( - index = 48, - label = "NO + Pt <=> NO_X", + index = 1, + label = "NO + X <=> NO_X", degeneracy = 1, kinetics = StickingCoefficient( A = 0.85, @@ -28,3 +28,274 @@ 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." +# 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 + +# 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." +# 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 + +# 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, + 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", +) + +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_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt index 3d5c247450..4d7390c5da 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 +37,46 @@ 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} + +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} + +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 b505bf30e9..2a862cd55e 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, @@ -67,3 +67,332 @@ 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 = 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", +) + +# 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, + 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." +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. +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", +) + +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." +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. +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index bcff6e36ae..cf85ec5753 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} -Ni_4 +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 +122,37 @@ 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} + +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} + +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 de58588e1f..4f96e65c99 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)'), @@ -30,8 +30,8 @@ ) entry( - index = 4, - label = "HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5", + index = 2, + label = "HOCXO_1 + X_4 <=> OCX_3 + HOX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.46E20, 'm^2/(mol*s)'), @@ -51,8 +51,8 @@ ) entry( - index = 10, - label = "OCX_3 + HOX_5 <=> HOCXO_1 + Ni_4", + index = 3, + label = "OCX_3 + HOX_5 <=> HOCXO_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.586e16, 'm^2/(mol*s)'), @@ -75,8 +75,8 @@ ) entry( - index = 9, - label = "NH2_X + Ni_4 <=> NHX_1 + HX_5", + index = 4, + label = "NH2_X + X_4 <=> NHX_1 + HX_5", degeneracy = 2, kinetics = SurfaceArrhenius( A = (2.718e22, 'cm^2/(mol*s)'), @@ -98,8 +98,8 @@ ) entry( - index = 11, - label = "NHX_2 + Ni_4 <=> NX + HX_5", + index = 5, + label = "NHX_2 + X_4 <=> NX + HX_5", kinetics = SurfaceArrhenius( A = (6.213e19, 'cm^2/(mol*s)'), n = 0, @@ -120,8 +120,8 @@ ) entry( - index = 16, - label = "CH2X_3 + HX_5 <=> CH3X_1 + Ni_4", + index = 6, + label = "CH2X_3 + HX_5 <=> CH3X_1 + X_4", degeneracy = 3, kinetics = SurfaceArrhenius( A=(3.09E19, 'm^2/(mol*s)'), @@ -142,8 +142,8 @@ entry( - index = 18, - label = "CHX_3 + HX_5 <=> CH2X_1 + Ni_4", + index = 7, + label = "CHX_3 + HX_5 <=> CH2X_1 + X_4", degeneracy = 2, kinetics = SurfaceArrhenius( A=(9.77E20, 'm^2/(mol*s)'), @@ -164,8 +164,8 @@ #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, -# label = "CHX_1 + Ni_4 <=> CX_3 + HX_5", +# index = 8, +# label = "CHX_1 + X_4 <=> CX_3 + HX_5", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A=(9.88E16, 'm^2/(mol*s)'), @@ -185,8 +185,8 @@ #) entry( - index = 20, - label = "CX_3 + HX_5 <=> CHX_1 + Ni_4", + index = 9, + label = "CX_3 + HX_5 <=> CHX_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.70E20, 'm^2/(mol*s)'), @@ -206,8 +206,8 @@ ) entry( - index = 28, - label = "HCOO* + Ni_4 <=> HCO* + OX_3", + index = 10, + label = "HCOO* + X_4 <=> HCO* + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( A=(8.733e16, 'm^2/(mol*s)'), @@ -230,8 +230,8 @@ ) # entry( -# index = 31, -# label = "HCOH* + HX_5 <=> CH2OH* + Ni_4", +# index = 11, +# label = "HCOH* + HX_5 <=> CH2OH* + X_4", # degeneracy = 1, # kinetics = SurfaceArrhenius( # A=(1.257e17, 'm^2/(mol*s)'), @@ -255,8 +255,8 @@ entry( - index = 32, - label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", + index = 12, + label = "HOX_1 + X_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(2.25E16, 'm^2/(mol*s)'), @@ -276,8 +276,8 @@ ) entry( - index = 15, - label = "HOX_1 + Ni_4 <=> OX_3 + HX_5", + index = 13, + label = "HOX_1 + X_4 <=> OX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(7.452e17, 'm^2/(mol*s)'), @@ -300,8 +300,8 @@ ) entry( - index = 36, - label = "CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3", + index = 14, + label = "CH3O2* + X_4 <=> CH2OH*_2 + OX_3", degeneracy = 1, kinetics = SurfaceArrhenius( A=(1.864e18, 'm^2/(mol*s)'), @@ -324,8 +324,8 @@ ) entry( - index = 48, - label = "CXHO_1 + Ni_4 <=> OCX_3 + HX_5", + index = 15, + label = "CXHO_1 + X_4 <=> OCX_3 + HX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(3.71E17, 'm^2/(mol*s)'), @@ -345,8 +345,8 @@ ) entry( - index = 26, - label = "OCX_3 + HX_5 <=> CXHO_1 + Ni_4", + index = 16, + label = "OCX_3 + HX_5 <=> CXHO_1 + X_4", degeneracy = 1, kinetics = SurfaceArrhenius( A=(3.140e17, 'm^2/(mol*s)'), @@ -367,3 +367,1260 @@ """, 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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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." +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. +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." +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 +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." +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 +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." +Ma, 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", +) + +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." +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. +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." +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 +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." +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 +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." +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 +Ea = 0.5eV = 48245J/mol + +This is reaction (4) in Table S3 +""", + metal = "Pt", + 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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + 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 1289683c2a..fce0e7fe9d 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py @@ -9,8 +9,8 @@ """ entry( - index = 27, - label = "CO* + H* <=> COH* + Cu", + index = 1, + label = "CO* + H* <=> COH* + X", degeneracy = 1, kinetics = SurfaceArrhenius( A = (3.799e17, 'm^2/(mol*s)'), @@ -33,8 +33,8 @@ ) entry( - index = 29, - label = "HCO* + H* <=> HCOH* + Cu", + index = 2, + label = "HCO* + H* <=> HCOH* + X", degeneracy = 4, kinetics = SurfaceArrhenius( A = (3.048e17, 'm^2/(mol*s)'), 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..afa6249334 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 +30,26 @@ 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 + +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 a7df6fa978..d2b38922d9 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( @@ -76,3 +76,81 @@ """, 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", +) + +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", +) + 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 02ce76193e..6d8569299c 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( @@ -233,3 +233,568 @@ """, 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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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." +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 +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." +Ma, 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", +) + +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." +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 +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." +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 +Ea = 0.96eV = 92630.4J/mol + +This is reaction (5) in Table S3 +""", + metal = "Pt", + 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", +) + +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", +) + +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", +) + +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", +) + +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", +) + +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", +) + 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 3f21cb2f4c..bd70be7a79 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( @@ -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", +) + 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 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'), ),