A combined molecular dynamics ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

被引:30
作者
Hermansson, K [1 ]
Baudin, M [1 ]
Ensing, B [1 ]
Alfredsson, M [1 ]
Wojcik, M [1 ]
机构
[1] Univ Uppsala, Dept Inorgan Chem, Angstrom Lab, S-75121 Uppsala, Sweden
基金
日本学术振兴会;
关键词
D O I
10.1063/1.477409
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
2D periodic ab initio calculations have been performed for H-2 interacting with a temperature-reconstructed MgO(lll) surface, created from a molecular dynamics (MD) simulation at 300 K. The temperature effects involve both a long-time reconstruction of the surface and instantaneous vibrational displacements. Chemisorption energies of similar to 60 mu J/mol were found. Comparisons with adsorption on ideal and relaxed MgO(lll) slabs show that the physi- and chemisorption properties for the H-2/MgO(111) system are very sensitive to small topological details in the surface structure. The large surface reconstruction at 300 K involves drastic changes of the surface's adsorption properties. We also find that a low coordination number of the surface ions is not sufficient to make the site attractive for chemisorption. (C) 1998 American Institute of Physics. [S0021-9606(98)50136-5].
引用
收藏
页码:7515 / 7521
页数:7
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