A DFT Study of Hydrogen-Deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 2006, Volume: 108, Number: 3-4, Pages: 187-191 Pages count : 5 DOI: 10.1007/s10562-006-0043-9 | ||||||
Tags | DFT, Exchange, Ga/ZSM-5, Gallium, Hydrogen activation, Isotopes, Zeolite | ||||||
Authors |
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Affiliations |
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Funding (4)
1 | Russian Foundation for Basic Research | 05-03-33103 |
2 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
3 | Netherlands Organisation for Scientific Research | 047.015.001 |
4 | Ministry of Economic Affairs and Climate Policy |
Abstract:
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 GaH2+ 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.
Cite:
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 РИНЦ
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 РИНЦ
Dates:
Submitted: | Jan 12, 2006 |
Accepted: | Feb 15, 2006 |
Published print: | May 1, 2006 |
Identifiers:
Web of science | WOS:000237120800012 |
Scopus | 2-s2.0-33646401147 |
Elibrary | 13509685 |
Chemical Abstracts | 2006:402982 |
Chemical Abstracts (print) | 145:51548 |
OpenAlex | W2030390164 |