From 42e2f1cf7e32ad471cb012a6aca3fdb879bd1f4a Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 6 Aug 2024 14:26:56 -0400 Subject: [PATCH] Changed the sign of electrons in PCET families This is to make them consistent with Li families --- .../rules.py | 2 +- .../training/reactions.py | 46 +++---- .../rules.py | 2 +- .../training/reactions.py | 125 ++++++++++++++++++ .../rules.py | 2 +- .../training/reactions.py | 2 +- .../rules.py | 16 +-- .../training/reactions.py | 2 +- .../rules.py | 4 +- .../training/reactions.py | 77 +++++++++++ 10 files changed, 240 insertions(+), 38 deletions(-) create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py index 5716558a8c..fa4c75e146 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py @@ -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""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py index da238c4794..e452db0d1e 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""" @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", @@ -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""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py index 5716558a8c..fa4c75e146 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py @@ -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""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py new file mode 100644 index 0000000000..3221fee5d5 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py @@ -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, +) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py index 4eb2ef5447..a1b690d2cf 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py @@ -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""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py index d778562677..1e57cebbcb 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py @@ -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""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py index b93c5c8fd7..e0833f7963 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py @@ -18,7 +18,7 @@ Ea = (100, '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""", @@ -36,7 +36,7 @@ Ea = (40, '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""", @@ -54,7 +54,7 @@ Ea = (20, '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""", @@ -72,7 +72,7 @@ Ea = (10, '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""", @@ -90,7 +90,7 @@ Ea = (40, '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""", @@ -108,7 +108,7 @@ Ea = (10, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -126,7 +126,7 @@ Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -144,7 +144,7 @@ Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py index d778562677..1e57cebbcb 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py @@ -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""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py index 1c70a0b813..676e02b23b 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py @@ -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""", @@ -35,7 +35,7 @@ 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""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py new file mode 100644 index 0000000000..d5be1fb1bd --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py @@ -0,0 +1,77 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_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. +""" + +entry( + index = 1, + label = "CO2X + H <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.29, # 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 = (-0.19, 'V'), # reference potential + Ea = (1.00, '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 = "Cu", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 2, + label = "CO2X + H <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.29, # 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 = (-0.50, 'V'), # reference potential + Ea = (0.90, '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 = "Cu", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 3, + label = "N2X + H <=> HNNX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + 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 = (0.0, 'V'), # reference potential + Ea = (1.46, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = 1, # electron stochiometric coeff + ), + shortDesc = u"""https://pubs.rsc.org/en/content/getauthorversionpdf/c8cy01845f Table 1""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +)