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Changed the sign of electrons in PCET families
This is to make them consistent with Li families
1 parent 336e222 commit f393825

10 files changed

Lines changed: 240 additions & 38 deletions

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‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
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Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
1818
Tmin = (200, 'K'),
1919
Tmax = (3000, 'K'),
20-
electrons = -1, # electron stochiometric coeff
20+
electrons = 1, # electron stochiometric coeff
2121
),
2222
rank = 0,
2323
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py‎

Lines changed: 23 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (0.61, 'eV/molecule'), # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Tafel""",
@@ -42,7 +42,7 @@
4242
Ea = (0.44, 'eV/molecule'), # activation energy
4343
Tmin = (200, 'K'),
4444
Tmax = (3000, 'K'),
45-
electrons = -1, # electron stochiometric coeff
45+
electrons = 1, # electron stochiometric coeff
4646
),
4747
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
4848
longDesc = u"""Tafel""",
@@ -64,7 +64,7 @@
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# Ea = (0.19, 'eV/molecule'), # activation energy
6565
# Tmin = (200, 'K'),
6666
# Tmax = (3000, 'K'),
67-
# electrons = -1, # electron stochiometric coeff
67+
# electrons = 1, # electron stochiometric coeff
6868
# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -86,7 +86,7 @@
8686
# Ea = (0.13, 'eV/molecule'), # activation energy
8787
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
89-
# electrons = -1, # electron stochiometric coeff
89+
# electrons = 1, # electron stochiometric coeff
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# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -108,7 +108,7 @@
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# Ea = (0.77, 'eV/molecule'), # activation energy
109109
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
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# electrons = -1, # electron stochiometric coeff
111+
# electrons = 1, # electron stochiometric coeff
112112
# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Tafel""",
@@ -130,7 +130,7 @@
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Ea = (0.44, 'eV/molecule'), # activation energy
131131
Tmin = (200, 'K'),
132132
Tmax = (3000, 'K'),
133-
electrons = -1, # electron stochiometric coeff
133+
electrons = 1, # electron stochiometric coeff
134134
),
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shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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longDesc = u"""Tafel""",
@@ -152,7 +152,7 @@
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# Ea = (0.59, 'eV/molecule'), # activation energy
153153
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
155-
# electrons = -1, # electron stochiometric coeff
155+
# electrons = 1, # electron stochiometric coeff
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# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -174,7 +174,7 @@
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# Ea = (0.53, 'eV/molecule'), # activation energy
175175
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
177-
# electrons = -1, # electron stochiometric coeff
177+
# electrons = 1, # electron stochiometric coeff
178178
# ),
179179
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -196,7 +196,7 @@
196196
# Ea = (0.62, 'eV/molecule'), # activation energy
197197
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
199-
# electrons = -1, # electron stochiometric coeff
199+
# electrons = 1, # electron stochiometric coeff
200200
# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Tafel""",
@@ -218,7 +218,7 @@
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Ea = (0.37, 'eV/molecule'), # activation energy
219219
Tmin = (200, 'K'),
220220
Tmax = (3000, 'K'),
221-
electrons = -1, # electron stochiometric coeff
221+
electrons = 1, # electron stochiometric coeff
222222
),
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shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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longDesc = u"""Tafel""",
@@ -240,7 +240,7 @@
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# Ea = (0.15, 'eV/molecule'), # activation energy
241241
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
243-
# electrons = -1, # electron stochiometric coeff
243+
# electrons = 1, # electron stochiometric coeff
244244
# ),
245245
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
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# longDesc = u"""
@@ -263,7 +263,7 @@
263263
# Ea = (0.78, 'eV/molecule'), # activation energy
264264
# Tmin = (200, 'K'),
265265
# Tmax = (3000, 'K'),
266-
# electrons = -1, # electron stochiometric coeff
266+
# electrons = 1, # electron stochiometric coeff
267267
# ),
268268
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Tafel""",
@@ -285,7 +285,7 @@
285285
Ea = (0.59, 'eV/molecule'), # activation energy
286286
Tmin = (200, 'K'),
287287
Tmax = (3000, 'K'),
288-
electrons = -1, # electron stochiometric coeff
288+
electrons = 1, # electron stochiometric coeff
289289
),
290290
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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longDesc = u"""Tafel""",
@@ -307,7 +307,7 @@
307307
# Ea = (0.17, 'eV/molecule'), # activation energy
308308
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
310-
# electrons = -1, # electron stochiometric coeff
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# electrons = 1, # electron stochiometric coeff
311311
# ),
312312
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -329,7 +329,7 @@
329329
# Ea = (0.09, 'eV/molecule'), # activation energy
330330
# Tmin = (200, 'K'),
331331
# Tmax = (3000, 'K'),
332-
# electrons = -1, # electron stochiometric coeff
332+
# electrons = 1, # electron stochiometric coeff
333333
# ),
334334
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
335335
# longDesc = u"""Heyrovsky""",
@@ -351,7 +351,7 @@
351351
# Ea = (1.20, 'eV/molecule'), # activation energy
352352
# Tmin = (200, 'K'),
353353
# Tmax = (3000, 'K'),
354-
# electrons = -1, # electron stochiometric coeff
354+
# electrons = 1, # electron stochiometric coeff
355355
# ),
356356
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
357357
# longDesc = u"""Tafel""",
@@ -373,7 +373,7 @@
373373
Ea = (0.97, 'eV/molecule'), # activation energy
374374
Tmin = (200, 'K'),
375375
Tmax = (3000, 'K'),
376-
electrons = -1, # electron stochiometric coeff
376+
electrons = 1, # electron stochiometric coeff
377377
),
378378
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
379379
longDesc = u"""Tafel""",
@@ -395,7 +395,7 @@
395395
# Ea = (0.99, 'eV/molecule'), # activation energy
396396
# Tmin = (200, 'K'),
397397
# Tmax = (3000, 'K'),
398-
# electrons = -1, # electron stochiometric coeff
398+
# electrons = 1, # electron stochiometric coeff
399399
# ),
400400
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -417,7 +417,7 @@
417417
# Ea = (0.43, 'eV/molecule'), # activation energy
418418
# Tmin = (200, 'K'),
419419
# Tmax = (3000, 'K'),
420-
# electrons = -1, # electron stochiometric coeff
420+
# electrons = 1, # electron stochiometric coeff
421421
# ),
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# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",
@@ -439,7 +439,7 @@
439439
# Ea = (0.87, 'eV/molecule'), # activation energy
440440
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
442-
# electrons = -1, # electron stochiometric coeff
442+
# electrons = 1, # electron stochiometric coeff
443443
# ),
444444
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Tafel""",
@@ -461,7 +461,7 @@
461461
Ea = (0.48, 'eV/molecule'), # activation energy
462462
Tmin = (200, 'K'),
463463
Tmax = (3000, 'K'),
464-
electrons = -1, # electron stochiometric coeff
464+
electrons = 1, # electron stochiometric coeff
465465
),
466466
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
467467
longDesc = u"""Tafel""",
@@ -483,7 +483,7 @@
483483
# Ea = (0.06, 'eV/molecule'), # activation energy
484484
# Tmin = (200, 'K'),
485485
# Tmax = (3000, 'K'),
486-
# electrons = -1, # electron stochiometric coeff
486+
# electrons = 1, # electron stochiometric coeff
487487
# ),
488488
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
489489
# longDesc = u"""Heyrovsky""",
@@ -505,7 +505,7 @@
505505
# Ea = (0.03, 'eV/molecule'), # activation energy
506506
# Tmin = (200, 'K'),
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# Tmax = (3000, 'K'),
508-
# electrons = -1, # electron stochiometric coeff
508+
# electrons = 1, # electron stochiometric coeff
509509
# ),
510510
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
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# longDesc = u"""Heyrovsky""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
1717
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
1818
Tmin = (200, 'K'),
1919
Tmax = (3000, 'K'),
20-
electrons = -1, # electron stochiometric coeff
20+
electrons = 1, # electron stochiometric coeff
2121
),
2222
rank = 0,
2323
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py‎

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Original file line numberDiff line numberDiff line change
@@ -0,0 +1,125 @@
1+
#!/usr/bin/env python
2+
# encoding: utf-8
3+
4+
name = "Surface_Proton_Electron_Reduction_Alpha/training"
5+
shortDesc = u"Reaction kinetics used to generate rate rules"
6+
longDesc = u"""
7+
Put kinetic parameters for specific reactions in this file to use as a
8+
training set for generating rate rules to populate this kinetics family.
9+
"""
10+
11+
# entry(
12+
# index = 1,
13+
# label = "CH3X + H <=> CH4X",
14+
# degeneracy = 1,
15+
# kinetics = SurfaceChargeTransfer(
16+
# alpha = 0.12, # charge transfer coeff
17+
# 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+
18+
# n = 0, # temperature coeff
19+
# V0 = (0.51, 'V'), # reference potential
20+
# Ea = (0.89, 'eV/molecule'), # activation energy
21+
# Tmin = (200, 'K'),
22+
# Tmax = (3000, 'K'),
23+
# electrons = 1, # electron stochiometric coeff
24+
# ),
25+
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
26+
# longDesc = u"""
27+
# """,
28+
# metal = "Pt",
29+
# facet = "111",
30+
# site = "",
31+
# rank = 5,
32+
# )
33+
34+
entry(
35+
index = 1,
36+
label = "CH3X + H <=> CH4X",
37+
degeneracy = 1,
38+
kinetics = SurfaceChargeTransfer(
39+
alpha = 0.23, # charge transfer coeff
40+
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+
41+
n = 0, # temperature coeff
42+
V0 = (-0.5, 'V'), # reference potential
43+
Ea = (0.53, 'eV/molecule'), # activation energy
44+
Tmin = (200, 'K'),
45+
Tmax = (3000, 'K'),
46+
electrons = 1, # electron stochiometric coeff
47+
),
48+
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
49+
longDesc = u"""
50+
""",
51+
metal = "Pt",
52+
facet = "111",
53+
site = "",
54+
rank = 5,
55+
)
56+
57+
# entry(
58+
# index = 2,
59+
# label = "HOX + H <=> H2OX",
60+
# degeneracy = 1,
61+
# kinetics = SurfaceChargeTransfer(
62+
# alpha = 0.07, # charge transfer coeff
63+
# 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+
64+
# n = 0, # temperature coeff
65+
# V0 = (0.39, 'V'), # reference potential
66+
# Ea = (0.14, 'eV/molecule'), # activation energy
67+
# Tmin = (200, 'K'),
68+
# Tmax = (3000, 'K'),
69+
# electrons = 1, # electron stochiometric coeff
70+
# ),
71+
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
72+
# longDesc = u"""
73+
# """,
74+
# metal = "Pt",
75+
# facet = "111",
76+
# site = "",
77+
# rank = 5,
78+
# )
79+
80+
entry(
81+
index = 2,
82+
label = "HOX + H <=> H2OX",
83+
degeneracy = 1,
84+
kinetics = SurfaceChargeTransfer(
85+
alpha = 0.11, # charge transfer coeff
86+
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+
87+
n = 0, # temperature coeff
88+
V0 = (-0.5, 'V'), # reference potential
89+
Ea = (0.12, 'eV/molecule'), # activation energy
90+
Tmin = (200, 'K'),
91+
Tmax = (3000, 'K'),
92+
electrons = 1, # electron stochiometric coeff
93+
),
94+
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
95+
longDesc = u"""
96+
""",
97+
metal = "Pt",
98+
facet = "111",
99+
site = "",
100+
rank = 5,
101+
)
102+
103+
entry(
104+
index = 3,
105+
label = "NH2X + H <=> NH3X",
106+
degeneracy = 1,
107+
kinetics = SurfaceChargeTransfer(
108+
alpha = 0.35, # charge transfer coeff
109+
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+
110+
n = 0, # temperature coeff
111+
V0 = (-0.5, 'V'), # reference potential
112+
Ea = (0.23, 'eV/molecule'), # activation energy
113+
Tmin = (200, 'K'),
114+
Tmax = (3000, 'K'),
115+
electrons = 1, # electron stochiometric coeff
116+
),
117+
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
118+
longDesc = u"""
119+
""",
120+
metal = "Pt",
121+
facet = "111",
122+
site = "",
123+
rank = 5,
124+
)
125+

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@
1818
Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
1919
Tmin = (200, 'K'),
2020
Tmax = (3000, 'K'),
21-
electrons = -1, # electron stochiometric coeff
21+
electrons = 1, # electron stochiometric coeff
2222
),
2323
rank = 0,
2424
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (40, 'kJ/mol') # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
2525
# shortDesc = u"""Default""",
2626
# longDesc = u"""

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