The XPK Package: A Comparison between the Extended Phenomenological Kinetic (XPK) Method and the Conventional Kinetic Monte Carlo (KMC) Method |
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Authors: | Tong-hao Shen Xin Xu |
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Institution: | Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200438, China |
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Abstract: | Recently, we proposed the extended phenomenological kinetics (XPK) method, which overcomes the notorious timescale separation difficulty between fast diffusion and slow chemical reactions in conventional kinetic Monte Carlo (KMC) simulations. In the present work, we make a comprehensive comparison, based on the newly developed XPK package, between the XPK method and the conventional KMC method using a model hydrogenation reaction system. Two potential energy surfaces with different lateral interactions have been designed to illustrate the advantages of the XPK method in computational costs, parallel efficiency and the convergence behaviors to steady states. The XPK method is shown to be efficient and accurate, holding the great promise for theoretical modelling in heterogeneous catalysis, in particular, when the role of the lateral interactions among adsorbates is crucial. |
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Keywords: | Kinetic Monte Carlo Extended phenomenological kinetics Surface reaction Heterogeneous catalysis |
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