MSINDO study of the adsorption of water molecules at defective MgO(100) surfaces

被引：32

作者：

Ahlswede, B ^{[1
]}

Homann, T ^{[1
]}

Jug, K ^{[1
]}

机构：

[1] Leibniz Univ Hannover, D-30167 Hannover, Germany

来源：

SURFACE SCIENCE | 2000年 / 445卷 / 01期

关键词：

chemisorption; clusters; magnesium oxide physisorption; semiempirical models and model calculations; surface defects; water adsorption;

D O I：

10.1016/S0039-6028(99)01040-7

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：

The adsorption of water molecules at defective MgO(100) surfaces is studied with the semiempirical molecular orbital method MSINDO, a recently developed modification of the SINDO1 method. A cluster simulation is used for the MgO surfaces. Defects are generated by removing surface atoms from these clusters. The defects investigated are a monoatomic step and the surface color centers F-s and M-s. Molecular and dissociative adsorption structures and their corresponding adsorption energies are calculated. The results are compared with calculations of the defect-free surface and experimental data. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：49 / 59

页数：11

共 40 条

[1] Adsorption of H2O on metal oxides:: A periodic ab-initio investigation [J].