作者
AV Myshlyavtsev, PV Stishenko
发表日期
2010/6/15
期刊
Applied Surface Science
卷号
256
期号
17
页码范围
5376-5380
出版商
North-Holland
简介
For molecular simulations with thousands of atoms it is desirable to use a lattice gas model because it is fast and easy-to-use for computations. Unfortunately, simulation of adsorption on heterogeneous surfaces within this model is rather complicated due to a large variety of available adsorption site types. We propose the combined model with lattice representation of adsorbent atoms and arbitrary location of adsorbate atoms. Using this model simulation of CO adsorption on supported Pt nanoparticles has been performed. With the proposed approach the above-mentioned difficulties were successfully overcome.
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