#!/usr/bin/env python
# encoding: utf-8

name = "Schneider_Pt111"
shortDesc = u""
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. 
https://doi.org/10.1021/acscatal.8b04251
"""

entry(
    index = 1,
    label = "O2 + X + X <=> O_X + O_X",
    kinetics = StickingCoefficient(
        A = 0.9975,
        n = 0,
        Ea = (0, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = ((1.8E3 /pa) / s) * (2.483E-9 mol/cm2) * sqrt(2 * pi * 32 g/mol * molar gas constant * 298 kelvin)

This is R1 in Table S2 and S4
""",
	metal = "Pt",
    facet = "111",
)

entry(
    index = 2,
    label = "NH3 + X <=> NH3_X",
    kinetics = StickingCoefficient(
        A = 1,
        n = 0,
        Ea = (0, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 3,
    label = "NH3_X +O_X <=> NH2_X + OH_X",
    kinetics = SurfaceArrhenius(
        A = (2.09E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (67543, 'J/mol'),   
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 4,
    label = "NH2_X +O_X <=> NH_X + OH_X",
    kinetics = SurfaceArrhenius(
        A = (2.22E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (78156.9, 'J/mol'),   
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 5,
    label = "NH_X + O_X <=> N_X + OH_X",
    kinetics = SurfaceArrhenius(
        A = (3.14E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (154384, 'J/mol'),   
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 6,
    label = "NH3_X + OH_X <=> NH2_X + H2O_X",
    kinetics = SurfaceArrhenius(
        A = (1.97E22, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (33771.5, 'J/mol'),   
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 7,
    label = "NH2_X + OH_X <=> NH_X + H2O_X",
    kinetics = SurfaceArrhenius(
        A = (6.04E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (964.9, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 8,
    label = "NH_X + OH_X <=> N_X + H2O_X",
    kinetics = SurfaceArrhenius(
        A = (2.38E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (39560.9, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 9,
    label = "OH_X + OH_X <=> O_X + H2O_X",
    kinetics = SurfaceArrhenius(
        A = (1.25E21, 'cm^2/(mol*s)'),  
        n = 0.0,
        Ea = (0, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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",
)


#Endothermic, Deutschmann's paper: A=4.5E8, n=0, Ea=41800J/mol
# entry(
#     index = 10,
#     label = "H2O_X <=> H2O + X",
#     kinetics = SurfaceArrhenius(
#         A = (5.9E15, '1/s'), 
#         n = 0.0,
#         Ea = (18333.1, 'J/mol'),  
#         Tmin = (200, 'K'),
#         Tmax = (3000, 'K'),
#     ),
#     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. 
# https://doi.org/10.1021/acscatal.8b04251

# Ea = 0.19eV = 18333.1J/mol

# This is R10 in Table S2 and S4
# """,
#       metal = "Pt",
#       facet = "111",
# )

entry(
    index = 11,
    label = "N_X + N_X <=> N2 + X + X",
    kinetics = SurfaceArrhenius(
        A = (3.71E20, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (244119.7, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 9.2E12(1/s)/2.483E-9(mol/cm^2) = 3.71E21 cm^2/(mol*s)
revised A from 3.71E21 to 3.71E20 based on the ammonia model

Ea = 2.53eV = 244119.7J/mol

This is R11 in Table S2 and S4
""",
    metal = "Pt",
    facet = "111",
)

entry(
    index = 12,
    label = "N_X + O_X <=> NO_X + X",
    kinetics = SurfaceArrhenius(
        A = (3.34E21, 'cm^2/(mol*s)'),  
        n = 0.0,
        Ea = (213242.9, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 8.3E12(1/s)/2.483E-9(mol/cm^2) = 3.34E21 cm^2/(mol*s)

Ea = 2.21eV = 213242.9J/mol

This is R12 in Table S2 and S4
""",
    metal = "Pt",
    facet = "111",
)

entry(
    index = 13,
    label = "NO_X <=> NO + X",
    kinetics = SurfaceArrhenius(
        A = (2.6E17, '1/s'),   
        n = 0.0,
        Ea = (184295.9, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 14,
    label = "N_X + NO_X <=> N2O_X + X",
    kinetics = SurfaceArrhenius(
        A = (1.73E20, 'cm^2/(mol*s)'),
        n = 0.0,
        Ea = (164997.9, 'J/mol'), 
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 15,
    label = "N2O_X <=> N2O + X",
    kinetics = SurfaceArrhenius(
        A = (1.4E16, '1/s'), 
        n = 0.0,
        Ea = (0, 'J/mol'),  
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
https://doi.org/10.1021/acscatal.8b04251

This is R15 in Table S2 and S4
""",
    metal = "Pt",
    facet = "111",
)

entry(
    index = 16,
    label = "NH3_X + X <=> NH2_X + H_X",
    kinetics = SurfaceArrhenius(
        A = (3.82E20, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (111928.4, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 17,
    label = "NH2_X + X <=> NH_X + H_X",
    kinetics = SurfaceArrhenius(
        A = (3.45E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (131226.4, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 18,
    label = "NH_X + X <=> N_X + H_X",
    kinetics = SurfaceArrhenius(
        A = (3.63E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (134121.1, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 19,
    label = "H_X + O_X <=> OH_X + X",
    kinetics = SurfaceArrhenius(
        A = (1.28E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (105174.1, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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 = 20,
    label = "H_X + OH_X <=> H2O_X + X",
    kinetics = SurfaceArrhenius(
        A = (2.04E21, 'cm^2/(mol*s)'), 
        n = 0.0,
        Ea = (20262.9, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    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. 
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",
)