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Adding surface training reactions #512

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Adding surface training reactions #512

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2c9093f
Put the numbers of reaction entries in ascending orger
Tingchenlee Jul 23, 2021
b685b20
Revised the labels of the empty sites from Pt, Ni or Cu to X in some …
Tingchenlee Jul 23, 2021
5c7cf05
add training reactions from Duan_Ni111 and Duan_Ni211 libraries
Tingchenlee Jul 23, 2021
7ee64ef
add training reactions from Kraehnert_Pt111 libraries
Tingchenlee Jul 23, 2021
43f1b0b
add training reactions from Novell_Pt111, Novell_Rh111, Novell_Pd111 …
Tingchenlee Jul 23, 2021
d7deea9
add training reactions from Offermans_Pt111 libraries
Tingchenlee Jul 23, 2021
11f5e64
add training reactions from Popa_Rh111 library
Tingchenlee Jul 23, 2021
350b8b3
add training reactions from Rebrov_Pt111 library
Tingchenlee Jul 23, 2021
407784d
add training reactions from Roldan_Ru0001 library
Tingchenlee Jul 23, 2021
b131235
add training reactions from Schneider_Pt111 library
Tingchenlee Jul 23, 2021
04a1f48
add training reactions from Schneider_Pt211 library
Tingchenlee Jul 23, 2021
d45613d
add training reactions from Schneider_Pd111 library
Tingchenlee Jul 23, 2021
7290e46
add training reactions from Schneider_Pd211 library
Tingchenlee Jul 23, 2021
20100a0
add training reactions from Schneider_Rh111 library
Tingchenlee Jul 24, 2021
aae51fa
add training reactions from Arevalo_Pt111 library
Tingchenlee Jul 24, 2021
c3c5747
add training reactions from Ishikawa_Rh111 library
Tingchenlee Jul 24, 2021
959d3e3
add training reactions from Vlachos_Rh library
Tingchenlee Jul 24, 2021
718c831
comment out the reactions of SurfaceArrhenius type in Surface_Adsorpt…
Tingchenlee Jul 24, 2021
4e56eeb
add training reactions from Vlachos_Ru0001 library with coverage_depe…
Tingchenlee Jul 24, 2021
d150ea1
add training reactions from Nitrogen library with coverage_dependence
Tingchenlee Jul 24, 2021
f8a2b05
Fixed the typos of the authors' names in surface kinetics families an…
Tingchenlee Aug 10, 2021
e879eae
revised Ea of R8 in Schneider_Rh111
Tingchenlee Aug 10, 2021
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92 changes: 63 additions & 29 deletions input/kinetics/families/Surface_Abstraction/training/dictionary.txt
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Original file line number Diff line number Diff line change
@@ -1,48 +1,48 @@
CH2X_1
1 *1 C u0 p0 {2,S} {3,S} {4,D}
2 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 *2 X u0 p0 {1,D}
1 *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 *2 X u0 p0 c0 {1,D}

HOX_3
1 *3 O u0 p2 {2,S} {3,S}
2 *4 H u0 p0 {1,S}
3 *5 X u0 p0 {1,S}
1 *3 O u0 p2 c0 {2,S} {3,S}
2 *4 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,S}

CH3X_4
1 *1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 H u0 p0 {1,S}
5 *2 X u0 p0 {1,S}
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 *2 X u0 p0 c0 {1,S}

OX_5
1 *5 X u0 p0 c0 {2,D}
2 *3 O u0 p2 c0 {1,D}
1 *3 O u0 p2 c0 {2,D}
2 *5 X u0 p0 c0 {1,D}

CHX_1
1 *1 C u0 p0 {2,S} {3,T}
2 H u0 p0 {1,S}
3 *2 X u0 p0 {1,T}
1 *1 C u0 p0 c0 {2,S} {3,T}
2 H u0 p0 c0 {1,S}
3 *2 X u0 p0 c0 {1,T}

CH2X_4
1 *1 C u0 p0 {2,S} {3,S} {4,D}
2 *4 H u0 p0 {1,S}
3 H u0 p0 {1,S}
4 *2 X u0 p0 {1,D}
1 *1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 *2 X u0 p0 c0 {1,D}

CX_1
1 *1 C u0 p0 {2,Q}
2 *2 X u0 p0 {1,Q}
1 *1 C u0 p0 c0 {2,Q}
2 *2 X u0 p0 c0 {1,Q}

CHX_4
1 *1 C u0 p0 {2,S} {3,T}
2 *4 H u0 p0 {1,S}
3 *2 X u0 p0 {1,T}
1 *1 C u0 p0 c0 {2,S} {3,T}
2 *4 H u0 p0 c0 {1,S}
3 *2 X u0 p0 c0 {1,T}

O*
1 *2 X u0 p0 c0 {2,D}
2 *1 O u0 p2 c0 {1,D}
1 *1 O u0 p2 c0 {2,D}
2 *2 X u0 p0 c0 {1,D}

HCO*
1 O u0 p2 c0 {2,D}
Expand All @@ -58,4 +58,38 @@ OH*
CO*
1 O u0 p2 c0 {2,D}
2 *3 C u0 p0 c0 {1,D} {3,D}
3 *5 X u0 p0 c0 {2,D}
3 *5 X u0 p0 c0 {2,D}

H2NX
1 *3 N u0 p1 c0 {2,S} {3,S} {4,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 *5 X u0 p0 c0 {1,S}

HNX
1 *3 N u0 p1 c0 {2,S} {3,D}
2 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,D}

HNX-2
1 *3 N u0 p1 c0 {2,S} {3,D}
2 *4 H u0 p0 c0 {1,S}
3 *5 X u0 p0 c0 {1,D}

NX
1 *3 N u0 p1 c0 {2,T}
2 *5 X u0 p0 c0 {1,T}

CH3X
1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *4 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 *5 X u0 p0 c0 {1,S}

CH2X
1 *3 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 *5 X u0 p0 c0 {1,D}

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