Simulation of oxygen atom adsorption on an Al2O3 surface by the density functional method

被引：1

作者：

Kovalev V.L. ^{[1
]}

Krupnov A.A. ^{[1
]}

Pogosbekyan M.Yu. ^{[1
]}

Sukhanov L.P. ^{[1
]}

机构：

[1] Moscow State University, Faculty of Mechanics and Mathematics, Moscow, 119899, Leninskie Gory

来源：

Moscow University Mechanics Bulletin | 2010年 / 65卷 / 04期

基金：

俄罗斯基础研究基金会;

关键词：

Compendex;

D O I：

10.3103/S0027133010040035

中图分类号：

学科分类号：

摘要：

Several cluster models of oxygen atom adsorption on an Al2O 3 surface are constructed on the basis of the density functional method. The performed quantum mechanical computations allow one to reveal a number of important features of the potential energy surface to describe the heterogeneous catalytic processes with the use of molecular dynamics methods. The heterogeneous recombination of oxygen atoms is simulated according to the Eley-Rideal mechanism. It is shown that the potential energy surface should be used with consideration of the internal relaxation of surface monolayers to correctly describe the process under study. © Allerton Press, Inc., 2010.

引用

页码：85 / 89

页数：4

共 15 条

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