DFT study of oxygen-bridged Zn2+ ion pairs in Zn/ZSM-5 zeolites

被引：82

作者：

Yakovlev, AL

Shubin, AA

Zhidomirov, GM

van Santen, RA

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis, Inorgan Chem & Catalysis Lab, NL-5600 MB Eindhoven, Netherlands

[2] SB RAS, Boreskov Inst Catalysis, Novosibirsk 630090, Russia

来源：

CATALYSIS LETTERS | 2000年 / 70卷 / 3-4期

关键词：

Zn/ZSM-5; DFT calculations; ethane dehydrogenation;

D O I：

10.1023/A:1018849720636

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：

A cluster model for Zn/ZSM-5 zeolite is proposed, which consists of an oxygen-bridged [Zn-O-Zn](2+) moiety attached to two framework aluminum ions of two adjacent ZSM-5 5-rings. Its stability and catalytic activity in ethane dehydrogenation were considered using the DFT method and compared with those for single Zn2+ ions in the same rings. It is shown that the oxygen-bridged Zn2+ pair is rather reactive towards ethane dissociation and that the rate-limiting step is release of hydrogen.

引用

页码：175 / 181

页数：7

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