A density functional study of molecular adsorption in zeolites

被引：35

作者：

Gale, JD

机构：

[1] Department of Chemistry, Imperial College of Science, Technology and Medicine

来源：

TOPICS IN CATALYSIS | 1996年 / 3卷 / 1-2期

关键词：

density functional theory; zeolites; adsorption; hydrogen bonding; water; methanol; ammonia;

D O I：

10.1007/BF02431184

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Non-local density functional theory has been used to investigate the adsorption of water, methanol and ammonia on cluster representations for zeolites. Only in the case of ammonia is the chemisorbed ion pair complex found to be a minimum, while binding energies are close to the lower bounds of experimental values. Large frequency shifts are found for hydroxyl stretching modes, particularly as the loading of adsorbate is increased.

引用

收藏

页码：169 / 194

页数：26

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