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Tingchenleemazeau
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add training reactions from Nitrogen library with coverage_dependence
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input/kinetics/families/Surface_Adsorption_Single/training/reactions.py

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@@ -270,3 +270,32 @@
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facet = "111",
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)
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entry(
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index = 12,
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label = "X + NO <=> NO_X",
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degeneracy = 1.0,
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kinetics = StickingCoefficient(A=0.85, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')),
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rank = 3,
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shortDesc = u"""Surface_Adsorption_Single""",
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longDesc = """
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Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases
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Deutschmann et al. (2009)
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doi:10.1016/j.apcatb.2009.05.006
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""",
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metal = "Pt",
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)
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entry(
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index = 13,
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label = "X + NO2 <=> NO2X",
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degeneracy = 2.0,
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kinetics = StickingCoefficient(A=0.9, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')),
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rank = 3,
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shortDesc = u"""Surface_Adsorption_Single""",
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longDesc = """
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Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases
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Deutschmann et al. (2009)
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doi:10.1016/j.apcatb.2009.05.006
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""",
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metal = "Pt",
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)

input/kinetics/families/Surface_Dissociation/training/reactions.py

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@@ -1601,3 +1601,26 @@
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facet = "0001",
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)
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entry(
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index = 65,
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label = "NOX + OX <=> NO2X + X_4",
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degeneracy = 1.0,
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kinetics = SurfaceArrhenius(
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A = (1.3e17, 'cm^2/(mol*s)'),
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n = 0.0,
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Ea = (133, 'kJ/mol'),
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T0=(1,'K'),
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Tmin = (200, 'K'),
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Tmax = (3000, 'K'),
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coverage_dependence = {'CO_X': {'a':0.0, 'm':0.0, 'E':(75, 'kJ/mol')}},
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),
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rank = 3,
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shortDesc = u"""Surface_Dissociation""",
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longDesc = """
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Detailed surface reaction mechanism for Pt-catalyzed abatement of automotive exhaust gases
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Deutschmann et al. (2009)
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doi:10.1016/j.apcatb.2009.05.006
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""",
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metal = "Pt",
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)
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