DFT Study of Oxygen-Bridged Zn2+ Ion Pairs in Zn/ZSM-5 Zeolites | Sciact - CRIS-system of Boreskov Institute of Catalysis

DFT Study of Oxygen-Bridged Zn2+ Ion Pairs in Zn/ZSM-5 Zeolites Full article

Journal

Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X

Output data

Year: 2000, Volume: 70, Number: 3-4, Pages: 175-181 Pages count : 7 DOI: 10.1023/A:1018849720636

Tags

DFT calculations, Ethane dehydrogenation, Zn/ZSM-5

Authors

Yakovlev Alexei L. ¹ , Shubin Alexander A. ² , Zhidomirov Georgii M. ² , van Santen Rutger A. ¹

Affiliations

1	Schuit Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysis, Eindhoven University of Technology, PO Box 513, 5600MB Eindhoven, The Netherlands
2	Boreskov Institute of Catalysis, SB RAS, pr. Lavrentieva 5, 630090 Novosibirsk, Russia

Funding (1)

Netherlands Organisation for Scientific Research

047-005-011

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.

Yakovlev A.L. , Shubin A.A. , Zhidomirov G.M. , van Santen R.A.
DFT Study of Oxygen-Bridged Zn2+ Ion Pairs in Zn/ZSM-5 Zeolites
Catalysis Letters. 2000. V.70. N3-4. P.175-181. DOI: 10.1023/A:1018849720636 WOS Scopus РИНЦ ANCAN OpenAlex

Submitted:	Jun 13, 2000
Accepted:	Sep 14, 2000
Published print:	Dec 1, 2000

Web of science:	WOS:000168585300014
Scopus:	2-s2.0-0034458998
Elibrary:	13354701
Chemical Abstracts:	2001:341987
Chemical Abstracts (print):	135:106943
OpenAlex:	W2144721143

DB	Citing
Web of science	82
Scopus	88
Elibrary	84
OpenAlex	86