AN AB-INITIO STUDY OF METHANOL ADSORPTION IN ZEOLITES

被引：94

作者：

GALE, JD ^{[1
]}

CATLOW, CRA ^{[1
]}

CARRUTHERS, JR ^{[1
]}

机构：

[1] CRAY RES UK LTD, BRACKNELL RG12 4TQ, BERKS, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 216卷 / 1-2期

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

页码：155 / 161

页数：7

共 27 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].