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

name = "Surface_Abstraction_vdW/training"
shortDesc = u"Reaction kinetics used to generate rate rules"
longDesc = u"""
Put kinetic parameters for specific reactions in this file to use as a
training set for generating rate rules to populate this kinetics family.
"""

#reverse of 16, below
entry(
    index = 34,
    label = "H2O* + O* <=> OH_2* + OH_4*",
    degeneracy = 2,
    kinetics = SurfaceArrhenius(
        A = (8.14E20, 'm^2/(mol*s)'),
        n = -0.274,
        Ea = (218400, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""R34
    test surface mechanism: based upon Olaf Deutschmann's work:
    "Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts"
    Delgado et al
    Catalysts, 2015, 5, 871-904""",
	  metal = "Ni",
)

# reverse of 34, above
# This entry is in reverse direction for family
# entry(
#     index = 16,
#     label = "OH_2* + OH_4* <=> H2O* + O*",
#     degeneracy = 2,
#     kinetics = SurfaceArrhenius(
#         A = (5.691e16, 'm^2/(mol*s)'),
#         n = 0.,
#         Ea = (14.0669343, 'kcal/mol'),
#         Tmin = (298, 'K'),
#         Tmax = (2000, 'K'),
#     ),
#     rank = 10,
#     shortDesc = u"""Default""",
#     longDesc = u"""
# Reaction 16 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
# and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d

# A factor from paper / surface site density of Cu
# 1.675e12 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 5.691e16 m^2/(mol*s)
# """,
#     metal = "Cu",
# )

entry(
    index = 21,
    label = "CH4* + O* <=> CH3* + OH_4*",
    degeneracy = 4,
    kinetics = SurfaceArrhenius(
        A = (5.62E20, 'm^2/(mol*s)'),
        n = -0.101,
        Ea = (92700, 'J/mol'),
        Tmin = (200, 'K'),
        Tmax = (3000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""R21
    test surface mechanism: based upon Olaf Deutschmann's work:
    "Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts"
    Delgado et al
    Catalysts, 2015, 5, 871-904""",
	metal = "Ni",
)

entry(
    index = 40,
    label = "OH_2* + HCO* <=> H2O* + CO*",
    degeneracy = 1,
    kinetics = SurfaceArrhenius(
        A = (3.261e17, 'm^2/(mol*s)'),
        n = 0.,
        Ea = (0.30, 'eV/molecule'),
        Tmin = (298, 'K'),
        Tmax = (2000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""
Reaction 40 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d

A factor from paper / surface site density of Cu
9.597e12 1/s / 2.943e‐5 mol/m^2 = 3.261e17 m^2/(mol*s)
""",
    metal = "Cu",
)

entry(
    index = 41,
    label = "HCOO_1* + HCO* <=> HCOOH* + CO*",
    degeneracy = 1,
    kinetics = SurfaceArrhenius(
        A = (7.475e18, 'm^2/(mol*s)'),
        n = 0.,
        Ea = (0.60, 'eV/molecule'),
        Tmin = (298, 'K'),
        Tmax = (2000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""
Reaction 41 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d

A factor from paper / surface site density of Cu
2.2e14 1/s / 2.943e‐5 mol/m^2 = 7.475e18 m^2/(mol*s)
""",
    metal = "Cu",
)

entry(
    index = 45,
    label = "CH3O* + HCO* <=> CH3OH* + CO*",
    degeneracy = 1,
    kinetics = SurfaceArrhenius(
        A = (6.572e16, 'm^2/(mol*s)'),
        n = 0.,
        Ea = (0.38, 'eV/molecule'),
        Tmin = (298, 'K'),
        Tmax = (2000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""
Reaction 45 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d

A factor from paper / surface site density of Cu
1.934e12 1/s / 2.943e‐5 mol/m^2 = 6.572e16 m^2/(mol*s)
""",
    metal = "Cu",
)

entry(
    index = 46,
    label = "CH3O* + HCOO_5* <=> HCOOCH3* + O*",
    degeneracy = 1,
    kinetics = SurfaceArrhenius(
        A = (2.356e16, 'm^2/(mol*s)'),
        n = 0.,
        Ea = (1.24, 'eV/molecule'),
        Tmin = (298, 'K'),
        Tmax = (2000, 'K'),
    ),
    rank = 10,
    shortDesc = u"""Default""",
    longDesc = u"""
Reaction 46 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d

A factor from paper / surface site density of Cu
6.934e11 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 2.356e16 m^2/(mol*s)
""",
    metal = "Cu",
)
