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Dissociation vdW
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@bjkreitz
bjkreitz committed Jun 25, 2024
1 parent 91d2e94 commit f9be4eb
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107 changes: 2 additions & 105 deletions input/kinetics/families/Surface_Dissociation_vdW/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -106,20 +106,6 @@

entry(
index = 7,
label = "H2O",
group =
"""
multiplicity [1]
1 *1 O u0 p2 c0 {2,S} {3,S}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 *3 Xv u0 p0 c0
""",
kinetics = None,
)

entry(
index = 8,
label = "C-OH",
group =
"""
Expand All @@ -133,54 +119,7 @@
)

entry(
index = 9,
label = "CH4",
group =
"""
multiplicity [1]
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 *3 Xv u0 p0 c0
""",
kinetics = None,
)

entry(
index = 10,
label = "CH2R",
group =
"""
multiplicity [1]
1 *1 C u0 px cx {2,S} {3,S} {4,D}
2 *2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 R!H u0 px cx {1,D}
5 *3 Xv u0 p0 c0
""",
kinetics = None,
)

entry(
index = 11,
label = "CH3R",
group =
"""
multiplicity [1]
1 R!H u0 px cx {2,S}
2 *1 C u0 px cx {1,S} {3,S} {4,S} {5,S}
3 *2 H u0 p0 c0 {2,S}
4 H u0 p0 c0 {2,S}
5 H u0 p0 c0 {2,S}
6 *3 Xv u0 p0 c0
""",
kinetics = None,
)

entry(
index = 12,
index = 8,
label = "C-C",
group =
"""
Expand All @@ -193,7 +132,7 @@
)

entry(
index = 13,
index = 9,
label = "C-R",
group =
"""
Expand All @@ -205,54 +144,12 @@
kinetics = None,
)

entry(
index = 14,
label = "C2H6",
group =
"""
multiplicity [1]
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 *2 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
9 *3 Xv u0 p0 c0
""",
kinetics = None,
)

entry(
index = 15,
label = "C2H4",
group =
"""
multiplicity [1]
1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
2 C u0 p0 c0 {1,D} {5,S} {6,S}
3 *2 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}
7 *3 Xv u0 p0 c0
""",
kinetics = None,
)

tree(
"""
L1: Combined
L2: R-H
L3: C-H
L4: CH4
L4: CH2R
L5: C2H4
L4: CH3R
L5: C2H6
L3: O-H
L4: H2O
L3: N-H
L2: C-R
L3: C-C
Expand Down
111 changes: 4 additions & 107 deletions input/kinetics/families/Surface_Dissociation_vdW/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -29,9 +29,9 @@

entry(
index = 2,
label = "H2O;VacantSite",
label = "O-H;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (2.09e17, 'm^2/(mol*s)'),
A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.51,
E0 = (97.5, 'kJ/mol'),
Expand All @@ -43,7 +43,6 @@
longDesc = u"""
BEP relation for all metals and facets from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a.
Technically this is a relation for dissociative adsorption.
A divided by 2 because of reaction path degeneracy for H2O
"""
)

Expand Down Expand Up @@ -85,71 +84,11 @@
"""
)

entry(
index = 5,
label = "CH4;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (1.045e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.57,
E0 = (75.25, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 4 because of reaction path degeneracy for CH4
"""
)

entry(
index = 6,
label = "CH3R;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (1.39e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.57,
E0 = (75.25, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 3 because of reaction path degeneracy for 3 equivalent H atoms for bond fission (example CH3OH)
"""
)

entry(
index = 7,
label = "CH2R;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (2.09e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.57,
E0 = (75.25, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 2 because of reaction path degeneracy for 2 equivalent H atoms for bond fission (example CH2O)
"""
)

entry(
index = 8,
label = "C-C;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (2.09e17, 'm^2/(mol*s)'),
A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.72,
E0 = (126.39, 'kJ/mol'),
Expand All @@ -161,47 +100,5 @@
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 2 because of reaction path degeneracy for 2 equivalent C atoms for bond fission (example CH3CH3)
"""
)


entry(
index = 9,
label = "C2H6;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (0.69e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.57,
E0 = (75.25, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 6 because of reaction path degeneracy for 6 equivalent H atoms for bond fission (example CH3CH3)
"""
)

entry(
index = 10,
label = "C2H4;VacantSite",
kinetics = SurfaceArrheniusBEP(
A = (1.045e17, 'm^2/(mol*s)'),
n = 0,
alpha =0.57,
E0 = (75.25, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
A divided by 4 because of reaction path degeneracy for 4 equivalent H atoms for bond fission (example C2H4)
"""
)
)

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