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add lithium surface kinetics libraries
based on Pynta calculations
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@@ -0,0 +1,143 @@ | ||
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X | ||
1 X u0 p0 c0 | ||
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NCCH3 | ||
1 N u0 p1 c0 {2,T} | ||
2 C u0 p0 c0 {1,T} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} | ||
4 H u0 p0 c0 {3,S} | ||
5 H u0 p0 c0 {3,S} | ||
6 H u0 p0 c0 {3,S} | ||
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CH3X | ||
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
2 H u0 p0 c0 {1,S} | ||
3 H u0 p0 c0 {1,S} | ||
4 H u0 p0 c0 {1,S} | ||
5 X u0 p0 c0 {1,S} | ||
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NCX | ||
1 N u0 p1 c0 {2,T} | ||
2 C u0 p0 c0 {1,T} {3,S} | ||
3 X u0 p0 c0 {2,S} | ||
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HX | ||
1 H u0 p0 c0 {2,S} | ||
2 X u0 p0 c0 {1,S} | ||
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CH2CNX | ||
1 C u0 p0 c0 {2,S} {3,S} {4,D} | ||
2 H u0 p0 c0 {1,S} | ||
3 H u0 p0 c0 {1,S} | ||
4 C u0 p0 c0 {1,D} {5,D} | ||
5 N u0 p1 c0 {4,D} {6,S} | ||
6 X u0 p0 c0 {5,S} | ||
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LiOCOOCH2CH2X | ||
1 Li u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,D} {5,S} | ||
4 O u0 p2 c0 {3,D} | ||
5 O u0 p2 c0 {3,S} {6,S} | ||
6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} | ||
7 H u0 p0 c0 {6,S} | ||
8 H u0 p0 c0 {6,S} | ||
9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} | ||
10 H u0 p0 c0 {9,S} | ||
11 H u0 p0 c0 {9,S} | ||
12 X u0 p0 c0 {9,S} | ||
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LiOCH2CH2X | ||
1 Li u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} | ||
4 H u0 p0 c0 {3,S} | ||
5 H u0 p0 c0 {3,S} | ||
6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} | ||
7 H u0 p0 c0 {6,S} | ||
8 H u0 p0 c0 {6,S} | ||
9 X u0 p0 c0 {6,S} | ||
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CO2 | ||
1 O u0 p2 c0 {2,D} | ||
2 C u0 p0 c0 {1,D} {3,D} | ||
3 O u0 p2 c0 {2,D} | ||
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C2H4 | ||
1 C u0 p0 c0 {2,D} {3,S} {4,S} | ||
2 C u0 p0 c0 {1,D} {5,S} {6,S} | ||
3 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} | ||
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LiOCOOX | ||
1 Li u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,D} {5,S} | ||
4 O u0 p2 c0 {3,D} | ||
5 O u0 p2 c0 {3,S} {6,S} | ||
6 X u0 p0 c0 {5,S} | ||
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LiOX | ||
1 Li u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 X u0 p0 c0 {2,S} | ||
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LiOCOOCH2CH2OCOOLi | ||
1 Li u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,D} {5,S} | ||
4 O u0 p2 c0 {3,D} | ||
5 O u0 p2 c0 {3,S} {6,S} | ||
6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} | ||
7 H u0 p0 c0 {6,S} | ||
8 H u0 p0 c0 {6,S} | ||
9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} | ||
10 H u0 p0 c0 {9,S} | ||
11 H u0 p0 c0 {9,S} | ||
12 O u0 p2 c0 {9,S} {13,S} | ||
13 C u0 p0 c0 {12,S} {14,D} {15,S} | ||
14 O u0 p2 c0 {13,D} | ||
15 O u0 p2 c0 {13,S} {16,S} | ||
16 Li u0 p0 c0 {15,S} | ||
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XOCOOX | ||
1 X u0 p0 c0 {2,S} | ||
2 O u0 p2 c0 {1,S} {3,S} | ||
3 C u0 p0 c0 {2,S} {4,D} {5,S} | ||
4 O u0 p2 c0 {3,D} | ||
5 O u0 p2 c0 {3,S} {6,S} | ||
6 X u0 p0 c0 {5,S} | ||
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OX | ||
1 O u0 p2 c0 {2,D} | ||
2 X u0 p0 c0 {1,D} | ||
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LiNCCH3X | ||
1 Li u0 p0 c0 {2,S} | ||
2 N u0 p1 c0 {1,S} {3,D} | ||
3 C u0 p0 c0 {2,D} {4,S} {5,S} | ||
4 X u0 p0 c0 {3,S} | ||
5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} | ||
6 H u0 p0 c0 {5,S} | ||
7 H u0 p0 c0 {5,S} | ||
8 H u0 p0 c0 {5,S} | ||
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LiNX | ||
1 Li u0 p0 c0 {2,S} | ||
2 N u0 p1 c0 {1,S} {3,D} | ||
3 X u0 p0 c0 {2,D} | ||
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CH3CX | ||
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} | ||
2 H u0 p0 c0 {1,S} | ||
3 H u0 p0 c0 {1,S} | ||
4 H u0 p0 c0 {1,S} | ||
5 C u0 p0 c0 {1,S} {6,T} | ||
6 X u0 p0 c0 {5,T} | ||
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#!/usr/bin/env python | ||
# encoding: utf-8 | ||
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name = "LithiumSurface" | ||
shortDesc = u"" | ||
longDesc = u""" | ||
Reactions calculated with BEEF-vdW on Libcc110 with Pynta | ||
""" | ||
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# entry( | ||
# index = 1, | ||
# label = "NCCH3 + X + X <=> CH3X + NCX", | ||
# kinetics = SurfaceArrhenius(A=(7.21071e-50,'m^5/(molecules^2*s)'), n=2.61372, Ea=(-81.9951,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), | ||
# Tmax=(2500,'K'), | ||
# comment="""Fitted to 50 data points; dA = *|/ 1.09361, dn = +|- 0.0113301, dEa = +|- 0.0787021 kJ/mol"""), | ||
# shortDesc = u"""""", | ||
# longDesc = u"""""", | ||
# metal = "Li", | ||
# facet = "110", | ||
# ) | ||
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# entry( | ||
# index = 2, | ||
# label = "NCCH3 + X + X <=> HX + CH2CNX", | ||
# kinetics = SurfaceArrhenius(A=(2.07084e-51,'m^5/(molecules^2*s)'), n=3.09905, Ea=(-37.6145,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
# comment="""Fitted to 50 data points; dA = *|/ 1.1121, dn = +|- 0.0134532, dEa = +|- 0.0934501 kJ/mol"""), | ||
# shortDesc = u"""note this was not a target reaction NCCH3 + Li + Li => HX + NCCH2X was targetted and resulting in three TSs for this reaction""", | ||
# longDesc = u"""""", | ||
# metal = "Li", | ||
# facet = "110", | ||
# ) | ||
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entry( | ||
index = 3, | ||
label = "LiOCOOCH2CH2X <=> CO2 + LiOCH2CH2X", | ||
kinetics = SurfaceArrhenius(A=(2.66452e+11,'s^-1'), n=1.27462, Ea=(70.1461,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
comment="""Fitted to 50 data points; dA = *|/ 1.11209, dn = +|- 0.0134516, dEa = +|- 0.0934388 kJ/mol"""), | ||
shortDesc = u"""""", | ||
longDesc = u"""""", | ||
metal = "Li", | ||
facet = "110", | ||
) | ||
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entry( | ||
index = 4, | ||
label = "LiOCOOCH2CH2X + X <=> C2H4 + LiOCOOX + X", | ||
kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), | ||
shortDesc = u"""""", | ||
longDesc = u"""""", | ||
metal = "Li", | ||
facet = "110", | ||
) | ||
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entry( | ||
index = 5, | ||
label = "LiOCOOX + X <=> CO2 + LiOX + X", | ||
kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), | ||
shortDesc = u"""""", | ||
longDesc = u"""""", | ||
metal = "Li", | ||
facet = "110", | ||
) | ||
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# entry( | ||
# index = 6, | ||
# label = "LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X", | ||
# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), | ||
# shortDesc = u"""""", | ||
# longDesc = u"""""", | ||
# metal = "Li", | ||
# facet = "110", | ||
# ) | ||
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entry( | ||
index = 7, | ||
label = "XOCOOX <=> CO2 + OX + X", | ||
kinetics = SurfaceArrhenius(A=(1.10312e+12,'s^-1'), n=0.682037, Ea=(95.3188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
comment="""Fitted to 50 data points; dA = *|/ 1.2104, dn = +|- 0.0241775, dEa = +|- 0.167944 kJ/mol"""), | ||
shortDesc = u"""""", | ||
longDesc = u"""""", | ||
metal = "Li", | ||
facet = "110", | ||
) | ||
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entry( | ||
index = 8, | ||
label = "LiNCCH3X + X <=> LiNX + CH3CX", | ||
kinetics = SurfaceArrhenius(A=(7.71978e-11,'m^2/(molecule*s)'), n=1.32625, Ea=(170.986,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), | ||
comment="""Fitted to 50 data points; dA = *|/ 1.03899, dn = +|- 0.00484281, dEa = +|- 0.0336396 kJ/mol"""), | ||
shortDesc = u"""""", | ||
longDesc = u"""""", | ||
metal = "Li", | ||
facet = "110", | ||
) |
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