Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces

被引：17

作者：

Jug, K

Geudtner, G

机构：

[1] Theoretische Chemie, Universität Hannover, 30167 Hannover

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1997年 / 119卷 / 1-3期

关键词：

adsorption; magnesium oxide; sodium chloride;

D O I：

10.1016/S1381-1169(96)00478-5

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 CO2, CO and H2O at NaCl and MgO surfaces is studied with the SINDO1 method. The bulk is simulated by clusters of cuboid shape with appropriate surface and layer size. The suitability of the clusters was tested with respect to binding energy and bond length. Submonolayer and monolayer coverage of the adsorbate molecules were investigated, and adsorbate structure and energy were calculated. Various overlayer structures are studied and their relative stability is determined. The results are compared with experimental findings.

引用

收藏

页码：143 / 153

页数：11

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