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 |
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Вых. Данные | Год: 2006, Том: 108, Номер: 3-4, Страницы: 187-191 Страниц : 5 DOI: 10.1007/s10562-006-0043-9 | ||||||
Ключевые слова | DFT, Exchange, Ga/ZSM-5, Gallium, Hydrogen activation, Isotopes, Zeolite | ||||||
Авторы |
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Организации |
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Информация о финансировании (4)
1 | Российский фонд фундаментальных исследований | 05-03-33103 |
2 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
3 | Netherlands Organisation for Scientific Research | 047.015.001 |
4 | Ministry of Economic Affairs and Climate Policy |
Реферат:
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.
Библиографическая ссылка:
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
Даты:
Поступила в редакцию: | 12 янв. 2006 г. |
Принята к публикации: | 15 февр. 2006 г. |
Опубликована в печати: | 1 мая 2006 г. |
Идентификаторы БД:
Web of science | WOS:000237120800012 |
Scopus | 2-s2.0-33646401147 |
РИНЦ | 13509685 |
Chemical Abstracts | 2006:402982 |
Chemical Abstracts (print) | 145:51548 |
OpenAlex | W2030390164 |