THE MECHANISM OF ALKANE ACTIVATION OVER ZEOLITE BRONSTED ACID SITES - A DENSITY-FUNCTIONAL STUDY

被引：33

作者：

COLLINS, SJ

OMALLEY, PJ

机构：

[1] Department of Chemistry, UMIST, Manchester

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 06期

关键词：

D O I：

10.1016/0009-2614(95)01149-3

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：

Semi-empirical and density-functional molecular orbital methods are used to investigate the mechanism of monomolecular cracking of n-butane over Bronsted acid sites. Both techniques show the reaction proceeds via protolytic attack at the centre of C-C bonds and not at the carbon atoms themselves, as has been previously suggested. The carbonium ion is also shown to collapse to an alkane/alkene and not an alkane/alkoxide as has been recently proposed.

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页码：555 / 561

页数：7

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