First principles location of the transition state for formation of dimethyl ether in a zeolite

被引：28

作者：

Sandré, E

Payne, MC

Gale, JD

机构：

[1] Univ Cambridge, Cavendish Lab, TCM, Cambridge CB3 0HE, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

CHEMICAL COMMUNICATIONS | 1998年 / 22期

关键词：

D O I：

10.1039/a806437g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new transition state searching algorithm has been used to determine the mechanism for methanol condensation to form dimethyl ether within the microporous environment of the zeolite, chabazite, using periodic boundary conditions and density functional theory.

引用

收藏

页码：2445 / 2446

页数：2

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