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Monte Carlo model of CO adsorption on supported Pt nanoparticle

Myshlyavtsev, A. V. and Stishenko, P. V. 2010. Monte Carlo model of CO adsorption on supported Pt nanoparticle. Applied Surface Science 256 (17) , pp. 5376-5380. 10.1016/j.apsusc.2009.12.084

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Elsevier
ISSN: 0169-4332
Last Modified: 04 Oct 2021 10:15

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