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SurfKin: An ab initio kinetic code for modeling surface reactions
Author(s) -
Le Thong NguyenMinh,
Liu Bin,
Huynh Lam K.
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23704
Subject(s) - transition state theory , ab initio , density functional theory , elementary reaction , chemistry , reaction rate constant , transition state , adsorption , surface (topology) , desorption , chemical kinetics , thermodynamics , computational chemistry , catalysis , kinetics , physics , quantum mechanics , mathematics , organic chemistry , geometry
In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas–surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water–gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. © 2014 Wiley Periodicals, Inc.