Quantum chemical study of water adsorption at the NaCl(100) surface

被引：31
作者：
Jug, K
Geudtner, G
机构：
[1] Theoretische Chemie, Universität Hannover, 30167 Hannover
来源：
SURFACE SCIENCE | 1997年 / 371卷 / 01期
关键词：
ab initio quantum chemical methods and calculations; adsorption kinetics; water;
D O I：
10.1016/S0039-6028(96)00980-6
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：
SINDO1 calculations are performed to study the adsorption of water molecules at the NaCl(100) surface. A cluster of appropriate surface- and layer-size serves to simulate the bulk. Submonolayer and monolayer coverages are studied. The adsorption structure and adsorption energy are determined. The results obtained agree with conclusions from experiments.
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页码：95 / 99
页数：5
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