SurfKin: An ab initio kinetic code for modeling surface reactions |
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| Authors: | Thong Nguyen‐Minh Le Bin Liu Lam K Huynh |
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| Affiliation: | 1. Molecular Science and Nano‐Materials Laboratory, Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam;2. Department of Chemical Engineering, Kansas State University, Manhattan, Kansas;3. Applied Chemistry Department, School of Biotechnology, International University, Vietnam National University, Ho Chi Minh City, Vietnam |
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| Abstract: | 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. |
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| Keywords: | gas‐surface reaction thermodynamics rate constant microkinetic mechanism methane decomposition water gas shift reaction |
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