Low Temperature Physics: 31, 224 (2005); https://doi.org/10.1063/1.1884424 (17 pages)
Fizika Nizkikh Temperatur: Volume 31, Number 3-4 (March 2005), p. 300-322    ( to contents , go back )

Simulation of simple gas adsorption on transition metal surfaces (Review Article)

N.V. Petrova, I.N. Yakovkin, and Yu.G. Ptushinskii

Institute of Physics of the National Academy of Sciences 46 Nauki Ave., Kiev 03028, Ukraine
E-mail: yakov@iop.kiev.ua
pos Анотація:

Received Jule 12, 2004, September 28, 2004

Abstract

The results of simulation of gas adsorption on transition metal surfaces are presented. The emphasis is on the hydrogen adsorption on the (110) W and Mo surfaces, the structures and adsorption kinetics of oxygen and CO on the Pt(111) surface and the catalytic CO oxidation. Such a choice is predetermined not only by practical importance and fundamental interest, but also by a significant gain in the understanding of adsorption processes and formation of the film structures achieved by means of the Monte Carlo simulation. One of the main aspects in the modeling is an adequate account of lateral interaction of adsorbed particles, which includes both direct (electrostatic and exchange) and indirect (through substrate electrons) interactions. In particular, the proper account of the lateral interaction has allowed for explanation of the mechanism of the CO structures on the Pt surface. At the same time, the complexity of the interaction between adsorbed atoms is responsible for the absence of any reasonable model of the forming of the oxygen structure on the platinum surface. It is hoped that in the short run this problem will be solved, thus opening the way for the creation of more sophisticated model of the catalytic reaction of CO oxidation.

PACS:
82.20.Wt - Computational modeling; simulation
02.50.Ng - Distribution theory and Monte Carlo studies
02.70.Lq -

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