diff --git a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt index 3cd99757ec..6f58ba98e0 100644 --- a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt @@ -40,22 +40,22 @@ CHX_4 2 *4 H u0 p0 {1,S} 3 *2 X u0 p0 {1,T} -O* +OX_1 1 *2 X u0 p0 c0 {2,D} 2 *1 O u0 p2 c0 {1,D} -HCO* +HCOX_3 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* +HOX_4 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* +COX_5 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} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py index da2f0f3774..b37c3d90a0 100644 --- a/input/kinetics/families/Surface_Abstraction/training/reactions.py +++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py @@ -74,7 +74,7 @@ entry( index = 28, - label = "HOX_3 + CX_1 <=> OX_5 + CHX_4 ", + label = "CX_1 + HOX_3 <=> CHX_4 + OX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(2.43E17, 'm^2/(mol*s)'), @@ -95,7 +95,7 @@ entry( index = 39, - label = "O* + HCO* <=> OH* + CO*", + label = "OX_1 + HCOX_3 <=> HOX_4 + COX_5", degeneracy = 1, kinetics = SurfaceArrhenius( A=(3.298e17, 'm^2/(mol*s)'), @@ -104,14 +104,14 @@ Tmin = (298, 'K'), Tmax = (2000, 'K'), ), - rank = 1, + rank = 3, 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 A factor from paper / surface site density of Cu -1.0e13 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 3.298e17 m^2/(mol*s) +1.0e13 1/s / 2.943e‐5 mol/m^2 = 3.298e17 m^2/(mol*s) """, metal = "Cu", )