Journal
JOURNAL OF CATALYSIS
Volume 255, Issue 2, Pages 139-143Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2008.02.027
Keywords
extraframework cations; charge compensation; zeolite; gallium; oxide clusters; mordenite; alkane dehydrogenation; periodic DFT calculations
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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 Ga2O22+ cations are shown to be active for light alkane dehydrogenation. (C) 2008 Elsevier Inc. All rights reserved.
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