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Merge pull request #506 from ReactionMechanismGenerator/add_surface_libraries
Adding surface reaction libraries for heterogeneous catalysis
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‎input/kinetics/libraries/Surface/Ammonia/Duan_Ni111/dictionary.txt‎

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X
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1 X u0 p0 c0
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H_X
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1 H u0 p0 c0 {2,S}
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2 X u0 p0 c0 {1,S}
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N_X
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1 N u0 p1 c0 {2,T}
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2 X u0 p0 c0 {1,T}
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N2
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1 N u0 p1 c0 {2,T}
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2 N u0 p1 c0 {1,T}
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NH_X
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1 N u0 p1 c0 {2,S} {3,D}
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2 H u0 p0 c0 {1,S}
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3 X u0 p0 c0 {1,D}
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NH2_X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 X u0 p0 c0 {1,S}
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NH3_X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0

‎input/kinetics/libraries/Surface/Ammonia/Duan_Ni111/reactions.py‎

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#!/usr/bin/env python
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# encoding: utf-8
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name = "Duan_Ni111"
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shortDesc = u""
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longDesc = u"""
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This library is built to import training reactions, based on:
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"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and
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Ni(1 1 1) surfaces: A density functional theory study"
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Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86
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https://doi.org/10.1016/j.molcata.2012.01.023
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and
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
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Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
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"""
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entry(
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index = 1,
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label = "NH3_X + X <=> NH2_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (4.35E15, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (107103.9, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation_vdW""",
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longDesc = u"""
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"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and
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Ni(1 1 1) surfaces: A density functional theory study"
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Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86
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https://doi.org/10.1016/j.molcata.2012.01.023
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and
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
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Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
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This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 5.35(1/s)/exp(-107103.9(J/mol)/8.314(J/mol/K)/873K) = 1.37E7/s
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= (1.37E7/s)/3.148E-9(mol/cm^2) = 4.35E15 cm^2/mol/s
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Ea = 1.11eV = 107103.9J/mol
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This is reaction 1 from Table 2
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""",
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metal = "Ni",
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facet = "111",
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)
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entry(
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index = 2,
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label = "NH2_X + X <=> NH_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (8.34E19, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (56929.1, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation""",
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longDesc = u"""
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"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and
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Ni(1 1 1) surfaces: A density functional theory study"
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Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86
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https://doi.org/10.1016/j.molcata.2012.01.023
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and
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
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Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
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This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(Ea/RT) = 1.03E8(1/s)/exp(-56929.1(J/mol)/8.314(J/mol/K)/873K) = 2.63E11/s
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= (2.63E11/s)/3.148E-9(mol/cm^2) = 8.34E19cm^2/mol/s
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Ea = 0.59eV = 56929.1J/mol
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This is reaction 2 from Table 2
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""",
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metal = "Ni",
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facet = "111",
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)
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entry(
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index = 3,
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label = "NH_X + X <=> N_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (2.46E19, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (107103.9, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation""",
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longDesc = u"""
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"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and
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Ni(1 1 1) surfaces: A density functional theory study"
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Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86
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https://doi.org/10.1016/j.molcata.2012.01.023
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and
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
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Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
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This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 3.02E4(1/s)/exp(-107103.9J/mol / 8.314(J/mol/K)/873K) = 7.74E10/s
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= (7.74E10/s)/3.148E-9(mol/cm^2) = 2.46E19 cm^2/mol/s
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Ea = 1.11eV = 107103.9J/mol
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This is reaction 3 from Table 2
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""",
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metal = "Ni",
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facet = "111",
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)
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entry(
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index = 4,
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label = "N_X + N_X <=> N2 + X + X",
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kinetics = SurfaceArrhenius(
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A = (3.62E20, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (179471.4, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""N2 Surface_Adsorption_Dissociative""",
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longDesc = u"""
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"Ammonia decomposition on Fe(1 1 0), Co(1 1 1) and
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Ni(1 1 1) surfaces: A density functional theory study"
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Duan et al. Journal of Molecular Catalysis A: Chemical 357 (2012) 81–86
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https://doi.org/10.1016/j.molcata.2012.01.023
145+
146+
and
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
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Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
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This reaction used RMG's surface site density of Ni111 = 3.148E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 2.08E1(1/s)/exp(-179471.4(J/mol)/8.314(J/mol/K)/873K) = 1.14E12/s
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= (1.14E12/s)/3.148E-9(mol/cm^2) = 3.62E20 cm^2/mol/s
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Ea = 1.86eV = 179471.4J/mol
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This is reaction 4 from Table 2
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""",
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metal = "Ni",
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facet = "111",
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)

‎input/kinetics/libraries/Surface/Ammonia/Duan_Ni211/dictionary.txt‎

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X
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1 X u0 p0 c0
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H_X
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1 H u0 p0 c0 {2,S}
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2 X u0 p0 c0 {1,S}
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8+
N_X
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1 N u0 p1 c0 {2,T}
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2 X u0 p0 c0 {1,T}
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N2
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1 N u0 p1 c0 {2,T}
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2 N u0 p1 c0 {1,T}
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NH_X
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1 N u0 p1 c0 {2,S} {3,D}
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2 H u0 p0 c0 {1,S}
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3 X u0 p0 c0 {1,D}
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NH2_X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 X u0 p0 c0 {1,S}
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NH3_X
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1 N u0 p1 c0 {2,S} {3,S} {4,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0

‎input/kinetics/libraries/Surface/Ammonia/Duan_Ni211/reactions.py‎

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#!/usr/bin/env python
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# encoding: utf-8
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name = "Duan_Ni211"
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shortDesc = u""
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longDesc = u"""
7+
This library is built to import training reactions, based on:
8+
"Structure sensitivity of ammonia decomposition
9+
over Ni catalysts: A computational and experimental study"
10+
Duan et al. Fuel Processing Technology 108 (2013) 112–117
11+
https://doi.org/10.1016/j.fuproc.2012.05.030
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"""
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entry(
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index = 1,
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label = "NH3_X + X <=> NH2_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (5.52E19, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (63683.4, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation_vdW""",
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longDesc = u"""
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"Structure sensitivity of ammonia decomposition
27+
over Ni catalysts: A computational and experimental study"
28+
Duan et al. Fuel Processing Technology 108 (2013) 112–117
29+
https://doi.org/10.1016/j.fuproc.2012.05.030
30+
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This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 2.85E7(1/s)/exp(-63683.4(J/mol)/8.314(J/mol/K)/873K) = 1.84E11/s
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= (1.84E11/s)/3.339E-9(mol/cm^2) = 5.52E19 cm^2/mol/s
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Ea = 0.66eV = 63683.4J/mol
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This is reaction 1 from Table 2
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""",
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metal = "Ni",
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facet = "211",
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)
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entry(
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index = 2,
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label = "NH2_X + X <=> NH_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (2.31E20, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (86841, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation""",
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longDesc = u"""
55+
"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
57+
Duan et al. Fuel Processing Technology 108 (2013) 112–117
58+
https://doi.org/10.1016/j.fuproc.2012.05.030
59+
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This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 4.91E6(1/s)/exp(-86841(J/mol)/8.314(J/mol/K)/873K) = 7.71E11/s
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= (7.71E11/s)/3.339E-9(mol/cm^2) = 2.31E20 cm^2/mol/s
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Ea = 0.9eV = 86841J/mol
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This is reaction 2 from Table 2
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""",
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metal = "Ni",
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facet = "211",
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)
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entry(
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index = 3,
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label = "NH_X + X <=> N_X + H_X",
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kinetics = SurfaceArrhenius(
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A = (3.36E21, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (100349.6, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""Surface_Dissociation""",
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longDesc = u"""
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
86+
Duan et al. Fuel Processing Technology 108 (2013) 112–117
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https://doi.org/10.1016/j.fuproc.2012.05.030
88+
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This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 1.11E7(1/s)/exp(-100349.6(J/mol)/8.314(J/mol/K)/873K) = 1.12E13/s
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= (1.12E13/s)/3.339E-9(mol/cm^2) = 3.36E21 cm^2/mol/s
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Ea = 1.04eV = 100349.6J/mol
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This is reaction 3 from Table 2
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""",
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metal = "Ni",
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facet = "211",
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)
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entry(
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index = 4,
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label = "N_X + N_X <=> N2 + X + X",
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kinetics = SurfaceArrhenius(
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A = (4.90E20, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (285610.4, 'J/mol'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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),
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shortDesc = u"""N2 Surface_Adsorption_Dissociative""",
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longDesc = u"""
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"Structure sensitivity of ammonia decomposition
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over Ni catalysts: A computational and experimental study"
115+
Duan et al. Fuel Processing Technology 108 (2013) 112–117
116+
https://doi.org/10.1016/j.fuproc.2012.05.030
117+
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This reaction used RMG's surface site density of Ni211 = 3.339E-9(mol/cm^2) to calculate the A factor.
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A = k/exp(-Ea/RT) = 1.33E-5(1/s)/exp(-285610.4(J/mol)/8.314(J/mol/K)/873K) = 1.64E12/s
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= (1.64E12/s)/3.339E-9(mol/cm^2) = 4.90E20 cm^2/mol/s
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Ea = 2.96eV = 285610.4J/mol
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This is reaction 4 from Table 2
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""",
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metal = "Ni",
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facet = "211",
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)

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