Non-localized charge compensation in zeolites : A periodic DFT study of cationic gallium-oxide clusters in mordenite

E.A. Pidko, E.J.M. Hensen, G.M. Zhidomirov, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

34 Citations (Scopus)

Abstract

Periodic DFT calculations show that stability of binuclear cationic gallium–oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga3+ ions, whereas the effect of the direct interaction with the charge-compensating framework anionic sites is less important. Extraframework cyclic Ga2O2+2 cations are shown to be active for light alkane dehydrogenation.
Original languageEnglish
Pages (from-to)139-143
Number of pages5
JournalJournal of Catalysis
Volume255
Issue number2
DOIs
Publication statusPublished - 2008

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