Non-Localized Charge Compensation in Zeolites: A Periodic DFT Study of Cationic Gallium-Oxide Clusters in Mordenite

Non-Localized Charge Compensation in Zeolites: A Periodic DFT Study of Cationic Gallium-Oxide Clusters in Mordenite Научная публикация

Журнал

Journal of Catalysis
ISSN: 0021-9517 , E-ISSN: 1090-2694

Вых. Данные

Год: 2008, Том: 255, Номер: 2, Страницы: 139-143 Страниц : 5 DOI: 10.1016/j.jcat.2008.02.027

Авторы

Pidko Evgeny A. ¹ , Hensen Emiel J.M. ¹ , Zhidomirov Georgy M. ² , van Santen Rutger A. ¹

Организации

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

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.

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 CAPlusCA OpenAlex Sciact

Поступила в редакцию:	12 нояб. 2007 г.
Принята к публикации:	25 февр. 2008 г.
Опубликована online:	17 мар. 2008 г.
Опубликована в печати:	25 апр. 2008 г.

Web of science:	WOS:000255668200001
Scopus:	2-s2.0-41449096761
РИНЦ:	13578806
Chemical Abstracts:	2008:439342
Chemical Abstracts (print):	149:12965
OpenAlex:	W2144686848
Sciact:	18388

БД	Цитирований
Scopus	37
OpenAlex	37