Electronic structure studies of carbonium ions and their formation within acidic zeolites

被引：12

作者：

Collins, SJ ^{[1
]}

O'Malley, PJ ^{[1
]}

机构：

[1] UMIST, Dept Chem, Manchester M60 1QD, Lancs, England

来源：

TOPICS IN CATALYSIS | 1998年 / 6卷 / 1-4期

关键词：

electronic structure calculations; carbonium ions; acidic zeolites;

D O I：

10.1023/A:1019187027601

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

This review broadly outlines the contribution theoretical methods have made in the understanding of carbonium ion catalysis at a molecular level whilst also providing a critique of the various methods/models available for studies of this kind. Particular attention is paid to the monomolecular initiation of the cracking mechanism in solid acid zeolites where carbonium ions have been proposed to serve as reactive intermediates. Results highlight the versatility of the zeolite as a catalyst and the sensitivity of a reaction mechanism's nature to slight changes in the zeolite/substrate system. These ideas are presented alongside their implications to the position of zeolite chemistry with respect to other chemical systems with which zeolites have been previously compared.

引用

页码：151 / 161

页数：11

共 37 条

[1] DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE TRANSITION-STATES FOR HYDROGEN-EXCHANGE AND DEHYDROGENATION OF METHANE BY A BRONSTED ZEOLITIC PROTON [J].