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TEMP: add CO2RR DFT Ag111 Kinetics Library
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‎input/kinetics/libraries/CO2RR_DFT_Ag111/dictionary.txt‎

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X
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1 X u0 p0 c0
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NCCH3
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1 N u0 p1 c0 {2,T}
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2 C u0 p0 c0 {1,T} {3,S}
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3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
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4 H u0 p0 c0 {3,S}
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5 H u0 p0 c0 {3,S}
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6 H u0 p0 c0 {3,S}
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CH3X
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 X u0 p0 c0 {1,S}
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NCX
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1 N u0 p1 c0 {2,T}
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2 C u0 p0 c0 {1,T} {3,S}
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3 X u0 p0 c0 {2,S}
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HX
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1 H u0 p0 c0 {2,S}
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2 X u0 p0 c0 {1,S}
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CH2CNX
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1 C u0 p0 c0 {2,S} {3,S} {4,D}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 C u0 p0 c0 {1,D} {5,D}
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5 N u0 p1 c0 {4,D} {6,S}
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6 X u0 p0 c0 {5,S}
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LiOCOOCH2CH2X
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1 Li u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 O u0 p2 c0 {3,S} {6,S}
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6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
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7 H u0 p0 c0 {6,S}
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8 H u0 p0 c0 {6,S}
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9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
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10 H u0 p0 c0 {9,S}
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11 H u0 p0 c0 {9,S}
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12 X u0 p0 c0 {9,S}
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LiOCH2CH2X
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1 Li u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
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4 H u0 p0 c0 {3,S}
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5 H u0 p0 c0 {3,S}
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6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
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7 H u0 p0 c0 {6,S}
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8 H u0 p0 c0 {6,S}
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9 X u0 p0 c0 {6,S}
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CO2
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1 O u0 p2 c0 {2,D}
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2 C u0 p0 c0 {1,D} {3,D}
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3 O u0 p2 c0 {2,D}
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C2H4
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1 C u0 p0 c0 {2,D} {3,S} {4,S}
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2 C u0 p0 c0 {1,D} {5,S} {6,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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LiOCOOX
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1 Li u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 O u0 p2 c0 {3,S} {6,S}
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6 X u0 p0 c0 {5,S}
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LiOX
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1 Li u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 X u0 p0 c0 {2,S}
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LiOCOOCH2CH2OCOOLi
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1 Li u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 O u0 p2 c0 {3,S} {6,S}
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6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
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7 H u0 p0 c0 {6,S}
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8 H u0 p0 c0 {6,S}
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9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
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10 H u0 p0 c0 {9,S}
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11 H u0 p0 c0 {9,S}
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12 O u0 p2 c0 {9,S} {13,S}
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13 C u0 p0 c0 {12,S} {14,D} {15,S}
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14 O u0 p2 c0 {13,D}
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15 O u0 p2 c0 {13,S} {16,S}
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16 Li u0 p0 c0 {15,S}
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XOCOOX
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1 X u0 p0 c0 {2,S}
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2 O u0 p2 c0 {1,S} {3,S}
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3 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 O u0 p2 c0 {3,S} {6,S}
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6 X u0 p0 c0 {5,S}
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OX
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1 O u0 p2 c0 {2,D}
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2 X u0 p0 c0 {1,D}
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LiNCCH3X
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1 Li u0 p0 c0 {2,S}
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2 N u0 p1 c0 {1,S} {3,D}
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3 C u0 p0 c0 {2,D} {4,S} {5,S}
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4 X u0 p0 c0 {3,S}
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5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
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6 H u0 p0 c0 {5,S}
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7 H u0 p0 c0 {5,S}
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8 H u0 p0 c0 {5,S}
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LiNX
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1 Li u0 p0 c0 {2,S}
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2 N u0 p1 c0 {1,S} {3,D}
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3 X u0 p0 c0 {2,D}
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CH3CX
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1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
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2 H u0 p0 c0 {1,S}
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3 H u0 p0 c0 {1,S}
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4 H u0 p0 c0 {1,S}
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5 C u0 p0 c0 {1,S} {6,T}
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6 X u0 p0 c0 {5,T}
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‎input/kinetics/libraries/CO2RR_DFT_Ag111/reactions.py‎

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#!/usr/bin/env python
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# encoding: utf-8
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name = "LithiumSurface"
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shortDesc = u""
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longDesc = u"""
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Reactions calculated with BEEF-vdW on Libcc110 with Pynta
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"""
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# entry(
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# index = 1,
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# label = "NCCH3 + X + X <=> CH3X + NCX",
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# 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'),
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# Tmax=(2500,'K'),
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# comment="""Fitted to 50 data points; dA = *|/ 1.09361, dn = +|- 0.0113301, dEa = +|- 0.0787021 kJ/mol"""),
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# shortDesc = u"""""",
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# longDesc = u"""""",
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# metal = "Li",
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# facet = "110",
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# )
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# entry(
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# index = 2,
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# label = "NCCH3 + X + X <=> HX + CH2CNX",
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# 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'),
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# comment="""Fitted to 50 data points; dA = *|/ 1.1121, dn = +|- 0.0134532, dEa = +|- 0.0934501 kJ/mol"""),
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# shortDesc = u"""note this was not a target reaction NCCH3 + Li + Li => HX + NCCH2X was targetted and resulting in three TSs for this reaction""",
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# longDesc = u"""""",
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# metal = "Li",
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# facet = "110",
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# )
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entry(
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index = 3,
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label = "LiOCOOCH2CH2X <=> CO2 + LiOCH2CH2X",
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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'),
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comment="""Fitted to 50 data points; dA = *|/ 1.11209, dn = +|- 0.0134516, dEa = +|- 0.0934388 kJ/mol"""),
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shortDesc = u"""""",
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longDesc = u"""""",
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metal = "Li",
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facet = "110",
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)
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entry(
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index = 4,
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label = "LiOCOOCH2CH2X + X <=> C2H4 + LiOCOOX + X",
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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'),
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comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""),
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shortDesc = u"""""",
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longDesc = u"""""",
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metal = "Li",
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facet = "110",
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)
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entry(
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index = 5,
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label = "LiOCOOX + X <=> CO2 + LiOX + X",
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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'),
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comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""),
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shortDesc = u"""""",
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longDesc = u"""""",
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metal = "Li",
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facet = "110",
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)
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# entry(
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# index = 6,
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# label = "LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X",
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# 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'),
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# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""),
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# shortDesc = u"""""",
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# longDesc = u"""""",
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# metal = "Li",
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# facet = "110",
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# )
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entry(
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index = 7,
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label = "XOCOOX <=> CO2 + OX + X",
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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'),
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comment="""Fitted to 50 data points; dA = *|/ 1.2104, dn = +|- 0.0241775, dEa = +|- 0.167944 kJ/mol"""),
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shortDesc = u"""""",
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longDesc = u"""""",
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metal = "Li",
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facet = "110",
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)
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entry(
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index = 8,
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label = "LiNCCH3X + X <=> LiNX + CH3CX",
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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'),
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comment="""Fitted to 50 data points; dA = *|/ 1.03899, dn = +|- 0.00484281, dEa = +|- 0.0336396 kJ/mol"""),
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shortDesc = u"""""",
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longDesc = u"""""",
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metal = "Li",
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facet = "110",
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)

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