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ssun30NellyMitnik
ssun30
authored and
NellyMitnik
committed
Uncommented some PCET family rules
1 parent 7013f7a commit 373fea4

4 files changed

Lines changed: 85 additions & 85 deletions

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  • input/kinetics/families
    • Surface_Proton_Electron_Reduction_Alpha_vdW
    • Surface_Proton_Electron_Reduction_Alpha
    • Surface_Proton_Electron_Reduction_Beta_Dissociation
    • Surface_Proton_Electron_Reduction_Beta_vdW

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -7,20 +7,20 @@
77
Surface adsorption of a single radical forming a single bond to the surface site
88
"""
99

10-
# entry(
11-
# index = 1,
12-
# label = "Adsorbate;Proton;Electron",
13-
# kinetics = SurfaceChargeTransfer(
14-
# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15-
# n = 0, # temperature coeff, 0 default
16-
# V0 = None, # Reference potential
17-
# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18-
# Tmin = (200, 'K'),
19-
# Tmax = (3000, 'K'),
20-
# electrons = -1, # electron stochiometric coeff
21-
# ),
22-
# rank = 0,
23-
# shortDesc = u"""Default""",
24-
# longDesc = u"""https://doi.org/10.1021/jp4100608"""
25-
# )
10+
entry(
11+
index = 1,
12+
label = "Adsorbate;Proton",
13+
kinetics = SurfaceChargeTransfer(
14+
A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15+
n = 0, # temperature coeff, 0 default
16+
V0 = None, # Reference potential
17+
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18+
Tmin = (200, 'K'),
19+
Tmax = (3000, 'K'),
20+
electrons = -1, # electron stochiometric coeff
21+
),
22+
rank = 0,
23+
shortDesc = u"""Default""",
24+
longDesc = u"""https://doi.org/10.1021/jp4100608"""
25+
)
2626

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -7,20 +7,20 @@
77
Surface adsorption of a single radical forming a single bond to the surface site
88
"""
99

10-
# entry(
11-
# index = 1,
12-
# label = "Adsorbate;Proton;Electron",
13-
# kinetics = SurfaceChargeTransfer(
14-
# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15-
# n = 0, # temperature coeff, 0 default
16-
# V0 = None, # Reference potential
17-
# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18-
# Tmin = (200, 'K'),
19-
# Tmax = (3000, 'K'),
20-
# electrons = -1, # electron stochiometric coeff
21-
# ),
22-
# rank = 0,
23-
# shortDesc = u"""Default""",
24-
# longDesc = u"""https://doi.org/10.1021/jp4100608"""
25-
# )
10+
entry(
11+
index = 1,
12+
label = "Adsorbate;Proton",
13+
kinetics = SurfaceChargeTransfer(
14+
A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15+
n = 0, # temperature coeff, 0 default
16+
V0 = None, # Reference potential
17+
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18+
Tmin = (200, 'K'),
19+
Tmax = (3000, 'K'),
20+
electrons = -1, # electron stochiometric coeff
21+
),
22+
rank = 0,
23+
shortDesc = u"""Default""",
24+
longDesc = u"""https://doi.org/10.1021/jp4100608"""
25+
)
2626

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py‎

Lines changed: 20 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -7,23 +7,23 @@
77
Surface adsorption of a single radical forming a single bond to the surface site
88
"""
99

10-
# entry(
11-
# index = 0,
12-
# label = "Adsorbate;Proton",
13-
# kinetics = SurfaceChargeTransfer(
14-
# alpha = 0.25,
15-
# 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+
16-
# n = 0, # temperature coeff, 0 default
17-
# V0 = None, # Reference potential
18-
# Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
19-
# Tmin = (200, 'K'),
20-
# Tmax = (3000, 'K'),
21-
# electrons = -1, # electron stochiometric coeff
22-
# ),
23-
# rank = 0,
24-
# shortDesc = u"""Default""",
25-
# longDesc = u""""""
26-
# )
10+
entry(
11+
index = 0,
12+
label = "Adsorbate;Proton",
13+
kinetics = SurfaceChargeTransfer(
14+
alpha = 0.25,
15+
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+
16+
n = 0, # temperature coeff, 0 default
17+
V0 = None, # Reference potential
18+
Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
19+
Tmin = (200, 'K'),
20+
Tmax = (3000, 'K'),
21+
electrons = -1, # electron stochiometric coeff
22+
),
23+
rank = 0,
24+
shortDesc = u"""Default""",
25+
longDesc = u""""""
26+
)
2727

2828
entry(
2929
index = 1,
@@ -105,7 +105,7 @@
105105
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+
106106
n = 0, # temperature coeff, 0 default
107107
V0 = None, # Reference potential
108-
Ea = (10, 'kJ/mol'), #
108+
Ea = (10, 'kJ/mol'), #
109109
Tmin = (200, 'K'),
110110
Tmax = (3000, 'K'),
111111
electrons = -1, # electron stochiometric coeff
@@ -123,7 +123,7 @@
123123
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+
124124
n = 0, # temperature coeff, 0 default
125125
V0 = None, # Reference potential
126-
Ea = (20, 'kJ/mol'), #
126+
Ea = (20, 'kJ/mol'), #
127127
Tmin = (200, 'K'),
128128
Tmax = (3000, 'K'),
129129
electrons = -1, # electron stochiometric coeff
@@ -141,7 +141,7 @@
141141
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+
142142
n = 0, # temperature coeff, 0 default
143143
V0 = None, # Reference potential
144-
Ea = (20, 'kJ/mol'), #
144+
Ea = (20, 'kJ/mol'), #
145145
Tmin = (200, 'K'),
146146
Tmax = (3000, 'K'),
147147
electrons = -1, # electron stochiometric coeff

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py‎

Lines changed: 33 additions & 33 deletions
Original file line numberDiff line numberDiff line change
@@ -7,38 +7,38 @@
77
Surface adsorption of a single radical forming a single bond to the surface site
88
"""
99

10-
# entry(
11-
# index = 1,
12-
# label = "Adsorbate;Proton;Electron",
13-
# kinetics = SurfaceChargeTransfer(
14-
# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15-
# n = 0, # temperature coeff, 0 default
16-
# V0 = None, # Reference potential
17-
# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18-
# Tmin = (200, 'K'),
19-
# Tmax = (3000, 'K'),
20-
# electrons = -1, # electron stochiometric coeff
21-
# ),
22-
# rank = 0,
23-
# shortDesc = u"""Default""",
24-
# longDesc = u"""https://doi.org/10.1021/jp4100608"""
25-
# )
10+
entry(
11+
index = 1,
12+
label = "Adsorbate;Proton",
13+
kinetics = SurfaceChargeTransfer(
14+
A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
15+
n = 0, # temperature coeff, 0 default
16+
V0 = None, # Reference potential
17+
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
18+
Tmin = (200, 'K'),
19+
Tmax = (3000, 'K'),
20+
electrons = -1, # electron stochiometric coeff
21+
),
22+
rank = 0,
23+
shortDesc = u"""Default""",
24+
longDesc = u"""https://doi.org/10.1021/jp4100608"""
25+
)
2626

27-
# entry(
28-
# index = 2,
29-
# label = "O=C=OX;Proton;Electron",
30-
# kinetics = SurfaceChargeTransfer(
31-
# alpha = 0.25,
32-
# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
33-
# n = 0, # temperature coeff, 0 default
34-
# V0 = None, # Reference potential
35-
# Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
36-
# Tmin = (200, 'K'),
37-
# Tmax = (3000, 'K'),
38-
# electrons = -1, # electron stochiometric coeff
39-
# ),
40-
# rank = 0,
41-
# shortDesc = u"""Default""",
42-
# longDesc = u"""https://doi.org/10.1021/jp4100608"""
43-
# )
27+
entry(
28+
index = 2,
29+
label = "O=C=OX;Proton",
30+
kinetics = SurfaceChargeTransfer(
31+
alpha = 0.25,
32+
A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
33+
n = 0, # temperature coeff, 0 default
34+
V0 = None, # Reference potential
35+
Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
36+
Tmin = (200, 'K'),
37+
Tmax = (3000, 'K'),
38+
electrons = -1, # electron stochiometric coeff
39+
),
40+
rank = 0,
41+
shortDesc = u"""Default""",
42+
longDesc = u"""https://doi.org/10.1021/jp4100608"""
43+
)
4444

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