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

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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 languageEnglish
Pages (from-to)175-181
Number of pages7
JournalCatalysis Letters
Issue number3-4
Publication statusPublished - 2000


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