DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models Научная публикация
Журнал |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
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Вых. Данные | Год: 2011, Том: 964, Номер: 1-3, Страницы: 108-115 Страниц : 8 DOI: 10.1016/j.comptc.2010.12.007 | ||||||
Ключевые слова | Alkaline earth cation, Carbon monoxide, Mor, Oxidation, Periodic DFT, Zeolite | ||||||
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 CO oxidation mechanism occurring at (MgO2Mg)2+ oxide clusters in different zeolites is modeled at both the periodic DFT (PDFT) level for Mg-phillipsite and with the cluster approach for zeolite Y and mordenite. Using PDFT, we obtained a value of reaction activation energy (15.3 kcal/mol) that is lower than the one obtained using the isolated cluster approach (35 kcal/mol). The main reason of the lower barrier is the strong CO chemisorption, which was not obtained with the cluster approach. The lower oxidation activity of the Mg zeolite forms is due to the smaller number of active singlet MgOXMg species compared to those in the other alkaline earth zeolites.
Библиографическая ссылка:
Rybakov A.A.
, Larin A.V.
, Zhidomirov G.M.
, Trubnikov D.N.
, Vercauteren D.P.
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models
Computational and Theoretical Chemistry. 2011. V.964. N1-3. P.108-115. DOI: 10.1016/j.comptc.2010.12.007 WOS Scopus РИНЦ
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models
Computational and Theoretical Chemistry. 2011. V.964. N1-3. P.108-115. DOI: 10.1016/j.comptc.2010.12.007 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 15 июл. 2010 г. |
Принята к публикации: | 8 дек. 2010 г. |
Опубликована online: | 17 дек. 2010 г. |
Опубликована в печати: | 1 мар. 2011 г. |
Идентификаторы БД:
Web of science | WOS:000288916400017 |
Scopus | 2-s2.0-79960204101 |
РИНЦ | 18058179 |
Chemical Abstracts | 2011:232822 |
Chemical Abstracts (print) | 156:398279 |
OpenAlex | W2008144273 |