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.
引用
收藏
页码：95 / 99
页数：5
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