Updating Surface Abstraction family

Adding in a training reaction from "Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation" by Grabow and Mavrikakis doi:10.1021/cs200055d

Author: mazeau

families/images/Surface_Abstraction.png

@@ -16,12 +16,10 @@ CH3X_4
 4    H u0 p0 {1,S}
 5 *2 X u0 p0 {1,S}
 
-
 OX_5
 1 *5 X u0 p0 c0 {2,D}
 2 *3 O u0 p2 c0 {1,D}
 
-
 CHX_1
 1 *1 C u0 p0 {2,S} {3,T}
 2    H u0 p0 {1,S}
@@ -33,7 +31,6 @@ CH2X_4
 3    H u0 p0 {1,S}
 4 *2 X u0 p0 {1,D}
 
-
 CX_1
 1 *1 C u0 p0 {2,Q}
 2 *2 X u0 p0 {1,Q}
@@ -43,3 +40,22 @@ CHX_4
 2 *4 H u0 p0 {1,S}
 3 *2 X u0 p0 {1,T}
 
+O*
+1 *2 X u0 p0 c0 {2,D}
+2 *1 O u0 p2 c0 {1,D}
+
+HCO*
+1    O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 *4 H u0 p0 c0 {2,S}
+4 *5 X u0 p0 c0 {2,S}
+
+OH*
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *4 H u0 p0 c0 {1,S}
+3 *2 X u0 p0 c0 {1,S}
+
+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}

input/kinetics/families/Surface_Abstraction/training/dictionary.txt

@@ -19,7 +19,7 @@
         Tmin = (298, 'K'),
         Tmax = (2000, 'K'),
     ),
-    #rank = 3,
+    rank = 3,
     shortDesc = u"""Deutschmann Ni""",
     longDesc = u"""
 "Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts"
@@ -39,7 +39,7 @@
         Tmin = (298, 'K'),
         Tmax = (2000, 'K'),
     ),
-    #rank = 3,
+    rank = 3,
     shortDesc = u"""Default""",
     longDesc = u"""
 "Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts"
@@ -80,7 +80,7 @@
         Tmin = (298, 'K'),
         Tmax = (2000, 'K'),
     ),
-    #rank = 3,
+    rank = 3,
     shortDesc = u"""Default""",
     longDesc = u"""
 "Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts"
@@ -89,3 +89,21 @@
 """
 )
 
+entry(
+    index = 39,
+    label = "O* + HCO* <=> OH* + CO*",
+    degeneracy = 1,
+    kinetics = SurfaceArrhenius(
+        A=(1.0e13, 'm^2/(mol*s)'),
+        n = 0.,
+        Ea=(0., 'kcal/mol'),
+        Tmin = (298, 'K'),
+        Tmax = (2000, 'K'),
+    ),
+    rank = 1,
+    shortDesc = u"""Default""",
+    longDesc = u"""
+Reaction 39 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
+and CO Hydrogenation", Grabow and Mavrikakis.  doi:10.1021/cs200055d
+"""
+)