期刊
CHINESE JOURNAL OF CHEMICAL PHYSICS
卷 32, 期 1, 页码 143-150出版社
CHINESE PHYSICAL SOC
DOI: 10.1063/1674-0068/cjcp1901013
关键词
Kinetic Monte Carlo; Extended phenomenological kinetics; Surface reaction; Heterogeneous catalysis
资金
- National Natural Science Foundation of China [21688102]
- National Key Research and Development Program of China [2018YFA0208600]
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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