Non-Localized Charge Compensation in Zeolites: A Periodic DFT Study of Cationic Gallium-Oxide Clusters in Mordenite Full article
Journal |
Journal of Catalysis
ISSN: 0021-9517 , E-ISSN: 1090-2694 |
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Output data | Year: 2008, Volume: 255, Number: 2, Pages: 139-143 Pages count : 5 DOI: 10.1016/j.jcat.2008.02.027 | ||||
Tags | Alkane dehydrogenation, Charge compensation, Extraframework cations, Gallium, Mordenite, Oxide clusters, Periodic DFT calculations, Zeolite | ||||
Authors |
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Affiliations |
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Funding (1)
1 | European Commission | 11730 FP6-NMP IDECAT |
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.
Cite:
Pidko E.A.
, Hensen E.J.M.
, Zhidomirov G.M.
, van Santen R.A.
Non-Localized Charge Compensation in Zeolites: A Periodic DFT Study of Cationic Gallium-Oxide Clusters in Mordenite
Journal of Catalysis. 2008. V.255. N2. P.139-143. DOI: 10.1016/j.jcat.2008.02.027 WOS Scopus РИНЦ
Non-Localized Charge Compensation in Zeolites: A Periodic DFT Study of Cationic Gallium-Oxide Clusters in Mordenite
Journal of Catalysis. 2008. V.255. N2. P.139-143. DOI: 10.1016/j.jcat.2008.02.027 WOS Scopus РИНЦ
Dates:
Submitted: | Nov 12, 2007 |
Accepted: | Feb 25, 2008 |
Published online: | Mar 17, 2008 |
Published print: | Apr 25, 2008 |
Identifiers:
Web of science | WOS:000255668200001 |
Scopus | 2-s2.0-41449096761 |
Elibrary | 13578806 |
Chemical Abstracts | 2008:439342 |
Chemical Abstracts (print) | 149:12965 |
OpenAlex | W2144686848 |