Swift Hopping Gallium Over [AlO4]- Tetrahedra in Ga/ZSM-5: A DFT Study Научная публикация
Журнал |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Вых. Данные | Год: 2007, Том: 107, Номер: 13, Страницы: 2434-2441 Страниц : 8 DOI: 10.1002/qua.21339 | ||||
Ключевые слова | Activated cation motion, DFT, Gallium, Gallium hopping, Zeolites | ||||
Авторы |
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Организации |
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Реферат:
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.
Библиографическая ссылка:
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
Даты:
Поступила в редакцию: | 14 дек. 2006 г. |
Принята к публикации: | 15 февр. 2007 г. |
Опубликована online: | 30 мар. 2007 г. |
Опубликована в печати: | 1 нояб. 2007 г. |
Идентификаторы БД:
Web of science | WOS:000249459800016 |
Scopus | 2-s2.0-34548622916 |
РИНЦ | 13540175 |
Chemical Abstracts | 2007:1069374 |
Chemical Abstracts (print) | 148:40157 |
OpenAlex | W2148754270 |