Swift Hopping Gallium Over [AlO4]- Tetrahedra in Ga/ZSM-5: A DFT Study Full article
Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 2007, Volume: 107, Number: 13, Pages: 2434-2441 Pages count : 8 DOI: 10.1002/qua.21339 | ||||
Tags | Activated cation motion, DFT, Gallium, Gallium hopping, Zeolites | ||||
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Abstract:
Density functional theory calculations were carried out to investigate gallium species (Ga+, [GaH2]+, and [GaO]+) stabilization in Ga-exchanged HZSM-5, using cluster modeling approach. Three isomeric gallium positions over [AlO4]− zeolite fragment at T12 position were found. These isomers are turning into each over with low activation energy barrier and gallium fragment revolves around [AlO4]− tetrahedron by hopping between cationic positions. Activation energies of gallium fragment hopping were computed and compared for different gallium containing cations. Those barriers were found to be times less than the activation energies of catalytic processes on gallium-exchanged zeolite.
Cite:
Kusmin I.V.
, Zhidomirov G.M.
, Solkan V.N.
Swift Hopping Gallium Over [AlO4]- Tetrahedra in Ga/ZSM-5: A DFT Study
International Journal of Quantum Chemistry. 2007. V.107. N13. P.2434-2441. DOI: 10.1002/qua.21339 WOS Scopus РИНЦ
Swift Hopping Gallium Over [AlO4]- Tetrahedra in Ga/ZSM-5: A DFT Study
International Journal of Quantum Chemistry. 2007. V.107. N13. P.2434-2441. DOI: 10.1002/qua.21339 WOS Scopus РИНЦ
Dates:
Submitted: | Dec 14, 2006 |
Accepted: | Feb 15, 2007 |
Published online: | Mar 30, 2007 |
Published print: | Nov 1, 2007 |
Identifiers:
Web of science | WOS:000249459800016 |
Scopus | 2-s2.0-34548622916 |
Elibrary | 13540175 |
Chemical Abstracts | 2007:1069374 |
Chemical Abstracts (print) | 148:40157 |
OpenAlex | W2148754270 |