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

Authors
Yakovlev, AL Shubin, AA Zhidomirov, GM van Santen, RA
Citation
Al. Yakovlev et al., DFT study of oxygen-bridged Zn2+ ion pairs in Zn/ZSM-5 zeolites, CATAL LETT, 70(3-4), 2000, pp. 175-181
Citations number
42
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
CATALYSIS LETTERS
ISSN journal
1011372X → ACNP
Volume
70
Issue
3-4
Year of publication
2000
Pages
175 - 181
Database
ISI
SICI code
1011-372X(2000)70:3-4<175:DSOOZI>2.0.ZU;2-2
Abstract
A cluster model for Zn/ZSM-5 zeolite is proposed, which consists of an oxyg en-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 thos e for single Zn2+ ions in the same rings. It is shown that the oxygen-bridg ed Zn2+ pair is rather reactive towards ethane dissociation and that the ra te-limiting step is release of hydrogen.