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Changed the sign of electrons in PCET families
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This is to make them consistent with Li families
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ssun30 committed Sep 19, 2024
1 parent e49f692 commit 42e2f1c
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Showing 10 changed files with 240 additions and 38 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
rank = 0,
shortDesc = u"""Default""",
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@
# Ea = (0.61, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -42,7 +42,7 @@
Ea = (0.44, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -64,7 +64,7 @@
# Ea = (0.19, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -86,7 +86,7 @@
# Ea = (0.13, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -108,7 +108,7 @@
# Ea = (0.77, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -130,7 +130,7 @@
Ea = (0.44, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -152,7 +152,7 @@
# Ea = (0.59, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -174,7 +174,7 @@
# Ea = (0.53, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -196,7 +196,7 @@
# Ea = (0.62, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -218,7 +218,7 @@
Ea = (0.37, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -240,7 +240,7 @@
# Ea = (0.15, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
# longDesc = u"""
Expand All @@ -263,7 +263,7 @@
# Ea = (0.78, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -285,7 +285,7 @@
Ea = (0.59, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -307,7 +307,7 @@
# Ea = (0.17, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -329,7 +329,7 @@
# Ea = (0.09, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -351,7 +351,7 @@
# Ea = (1.20, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -373,7 +373,7 @@
Ea = (0.97, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -395,7 +395,7 @@
# Ea = (0.99, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -417,7 +417,7 @@
# Ea = (0.43, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -439,7 +439,7 @@
# Ea = (0.87, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Tafel""",
Expand All @@ -461,7 +461,7 @@
Ea = (0.48, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""Tafel""",
Expand All @@ -483,7 +483,7 @@
# Ea = (0.06, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
Expand All @@ -505,7 +505,7 @@
# Ea = (0.03, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
# longDesc = u"""Heyrovsky""",
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
rank = 0,
shortDesc = u"""Default""",
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Original file line number Diff line number Diff line change
@@ -0,0 +1,125 @@
#!/usr/bin/env python
# encoding: utf-8

name = "Surface_Proton_Electron_Reduction_Alpha/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.
"""

# entry(
# index = 1,
# label = "CH3X + H <=> CH4X",
# degeneracy = 1,
# kinetics = SurfaceChargeTransfer(
# alpha = 0.12, # charge transfer coeff
# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
# n = 0, # temperature coeff
# V0 = (0.51, 'V'), # reference potential
# Ea = (0.89, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
# longDesc = u"""
# """,
# metal = "Pt",
# facet = "111",
# site = "",
# rank = 5,
# )

entry(
index = 1,
label = "CH3X + H <=> CH4X",
degeneracy = 1,
kinetics = SurfaceChargeTransfer(
alpha = 0.23, # charge transfer coeff
A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
n = 0, # temperature coeff
V0 = (-0.5, 'V'), # reference potential
Ea = (0.53, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""
""",
metal = "Pt",
facet = "111",
site = "",
rank = 5,
)

# entry(
# index = 2,
# label = "HOX + H <=> H2OX",
# degeneracy = 1,
# kinetics = SurfaceChargeTransfer(
# alpha = 0.07, # charge transfer coeff
# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
# n = 0, # temperature coeff
# V0 = (0.39, 'V'), # reference potential
# Ea = (0.14, 'eV/molecule'), # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
# longDesc = u"""
# """,
# metal = "Pt",
# facet = "111",
# site = "",
# rank = 5,
# )

entry(
index = 2,
label = "HOX + H <=> H2OX",
degeneracy = 1,
kinetics = SurfaceChargeTransfer(
alpha = 0.11, # charge transfer coeff
A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
n = 0, # temperature coeff
V0 = (-0.5, 'V'), # reference potential
Ea = (0.12, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""
""",
metal = "Pt",
facet = "111",
site = "",
rank = 5,
)

entry(
index = 3,
label = "NH2X + H <=> NH3X",
degeneracy = 1,
kinetics = SurfaceChargeTransfer(
alpha = 0.35, # charge transfer coeff
A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
n = 0, # temperature coeff
V0 = (-0.5, 'V'), # reference potential
Ea = (0.23, 'eV/molecule'), # activation energy
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = 1, # electron stochiometric coeff
),
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
longDesc = u"""
""",
metal = "Pt",
facet = "111",
site = "",
rank = 5,
)

Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@
Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
electrons = -1, # electron stochiometric coeff
electrons = 1, # electron stochiometric coeff
),
rank = 0,
shortDesc = u"""Default""",
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@
# Ea = (40, 'kJ/mol') # activation energy
# Tmin = (200, 'K'),
# Tmax = (3000, 'K'),
# electrons = -1, # electron stochiometric coeff
# electrons = 1, # electron stochiometric coeff
# ),
# shortDesc = u"""Default""",
# longDesc = u"""
Expand Down
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