AN AB-INITIO STUDY OF METHANOL ADSORPTION IN ZEOLITES

被引:93
作者
GALE, JD [1 ]
CATLOW, CRA [1 ]
CARRUTHERS, JR [1 ]
机构
[1] CRAY RES UK LTD, BRACKNELL RG12 4TQ, BERKS, ENGLAND
关键词
D O I
10.1016/0009-2614(93)E1255-F
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
Non-local density functional theory has been used to study the binding of methanol to cluster models for aluminosilicates. Physisorbed methanol is the most stable binding geometry while a methoxonium cation complexed to the fragments is found to be a transition state, not a local minimum. Calculated vibrational frequencies accord with those measured experimentally for the dominant species at low adsorbate pressures.
引用
收藏
页码:155 / 161
页数:7
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