title: SurfKin: an ab initio kinetic code for modeling surface reactions.
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.
authors.affiliation: Molecular Science and Nano-Materials Laboratory, Institute for Computational Science and Technology, Quang Trung Software Park, Dist. 12, Ho Chi Minh City, Vietnam.
authors.forename: Thong Nguyen-Minh
authors.initials: TN
authors.lastname: Le
authors.forename: Bin
authors.initials: B
authors.lastname: Liu
authors.forename: Lam K
authors.initials: LK
authors.lastname: Huynh
mesh_terms: D000327:Adsorption; D005740:Gases / Q000737:chemistry; D007700:Kinetics; D008697:Methane / Q000737:chemistry*; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry*; D012984:Software; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D005740:Gases; D014867:Water; D009532:Nickel; D008697:Methane
keywords: gas-surface reaction; methane decomposition; microkinetic mechanism; rate constant; thermodynamics; water gas shift reaction