A density-functional theory study on double-bond isomerization of 1-butene to cis-2-butene catalyzed by zeolites

被引：25

作者：

Li, HY ^{[1
]}

Pu, M ^{[1
]}

Liu, KH ^{[1
]}

Zhang, BF ^{[1
]}

Chen, BH ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, Educ Minist, Key Lab Sci & Technol Controllable Chem React, Beijing 100029, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 404卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.01.097

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：

Using density-functional theory, the double-bond isomerization of 1-butene to cis-2-butene over zeolites is investigated with a 3T cluster model simulating zeolite. At the B3LYP/6-31G(d, p) level, the complete geometry optimization and the activation energy calculation are performed. It is found that the OH group of acidic site of zeolite protonates the side C atom of double-bond of 1-butene and simultaneously, the neighboring O atom of the cluster abstracts a hydrogen atom from the butene, restoring the zeolite active site and yielding adsorbed cis-2-butene. The reaction shows a concerted mechanism. The calculated activation barrier is close to the experimental data. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：384 / 388

页数：5

共 16 条

[1] Theoretical study of the mechanism of zeolite-catalyzed isomerization reactions of linear butenes [J].