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

A.L. Yakovlev; A.A. Shubin; G.M. Zhidomirov; R.A. Santen, van

doi:10.1023/A:1018849720636

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

A.L. Yakovlev
, A.A. Shubin
, G.M. Zhidomirov
, R.A. Santen, van

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

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

Original language	English
Pages (from-to)	175-181
Number of pages	7
Journal	Catalysis Letters
Volume	70
Issue number	3-4
DOIs	https://doi.org/10.1023/A:1018849720636
Publication status	Published - 2000

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abstract = "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",

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AU - Shubin, A.A.

AU - Zhidomirov, G.M.

AU - Santen, van, R.A.

PY - 2000

Y1 - 2000

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AB - 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

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DO - 10.1023/A:1018849720636

M3 - Article

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EP - 181

JO - Catalysis Letters

JF - Catalysis Letters

IS - 3-4

ER -

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

Abstract

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