Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites Научная публикация
Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Вых. Данные | Год: 2009, Том: 113, Номер: 19, Страницы: 8258-8265 Страниц : 8 DOI: 10.1021/jp808449w | ||||||
Ключевые слова | BRIDGING HYDROXYL-GROUPS; Y-ZEOLITE; REVERSIBLE OXIDATION; N2O DECOMPOSITION; VISIBLE-LIGHT; FERROUS-IONS; RED-LIGHT; OXYGEN; CO; PHOTOOXIDATION | ||||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Wallonie-Bruxelles International | 2008/18342 |
2 | University of Namur | 2.4578.02 |
Реферат:
A new catalytic oxidation cycle over binuclear Zn- and Ca-cation clusters in zeolites is proposed. Intermediate active clusters appear due to trapping of dioxygen. CO oxidation is considered as a model reaction over a cluster located in an 8-membered (8R) ring. Geometries of active clusters involved in the catalytic cycle vary depending on the nature and size of the cation. Reagents, transition states, and products have been optimized at the isolated cluster level considering DFT functionals (B3LYP, B3P86, and B3PW91) with the 6-31G* or 6-311++G** basis sets. Moderate activation energies of 23.0 and 35.7 kcal/mol at the B3LYP/6-31G* level are obtained for CO oxidation over Zn- and Ca-clusters, respectively.
Библиографическая ссылка:
Zhidomirov G.M.
, Larin A.V.
, Trubnikov D.N.
, Vercauteren D.P.
Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites
The Journal of Physical Chemistry C. 2009. V.113. N19. P.8258-8265. DOI: 10.1021/jp808449w WOS Scopus РИНЦ
Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites
The Journal of Physical Chemistry C. 2009. V.113. N19. P.8258-8265. DOI: 10.1021/jp808449w WOS Scopus РИНЦ
Файлы:
Полный текст от издателя
Даты:
Поступила в редакцию: | 23 сент. 2008 г. |
Принята к публикации: | 5 февр. 2009 г. |
Опубликована online: | 16 апр. 2009 г. |
Опубликована в печати: | 14 мая 2009 г. |
Идентификаторы БД:
Web of science | WOS:000265895500042 |
Scopus | 2-s2.0-65649086855 |
РИНЦ | 13604028 |
Chemical Abstracts | 2009:467362 |
Chemical Abstracts (print) | 150:432721 |
OpenAlex | W2109105520 |