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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
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 Pidko Evgeny A. 1 , Hensen Emiel J.M. 1 , Zhidomirov Georgy M. 2 , van Santen Rutger A. 1
Affiliations
1 Schuit Institute of Catalysis, Eindhoven University of Technology, PO Box 513, NL-5600 MB Eindhoven, The Netherlands
2 Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia

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 ANCAN OpenAlex
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
Citing:
DB Citing
Web of science 36
Scopus 37
Elibrary 37
OpenAlex 38
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