A DFT Study of Hydrogen–deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite

A DFT Study of Hydrogen–deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite Научная публикация

Журнал

Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X

Вых. Данные

Год: 2006, Том: 108, Номер: 3-4, Страницы: 187-191 Страниц : 5 DOI: 10.1007/s10562-006-0043-9

Авторы

Kuzmin Ilya V. ¹ , Zhidomirov Georgy M. ² , Hensen Emiel J.M. ³

Организации

1	Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences Moscow Russia
2	Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia
3	Schuit Institute of Catalysis Eindhoven University of Technology, Eindhoven (The Netherlands)

Quantum-chemical calculations give insight in the experimentally observed higher rate of hydrogen–deuterium exchange for oxidized Ga/HZSM-5 over reduced Ga/HZSM-5. The reaction is computed to be more facile over reduced (Ga+) than over oxidized (GaO+) cations. The difference lies in the difficult formation of active GaH+2 cations from Ga+ compared to facile hydrogen dissociation over GaO+ to give active GaHOH+ cations. Neutral gallium oxide clusters are shown to have a lower intrinsic activity than GaO+ cations.

Kuzmin I.V. , Zhidomirov G.M. , Hensen E.J.M.
A DFT Study of Hydrogen–deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite
Catalysis Letters. 2006. V.108. N3-4. P.187-191. DOI: 10.1007/s10562-006-0043-9 WOS Scopus OpenAlex Sciact

Web of science:	WOS:000237120800012
Scopus:	2-s2.0-33646401147
OpenAlex:	W2030390164
Sciact:	18220

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