Carbonates in Zeolites: Formation, Properties, Reactivity Научная публикация
Журнал |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Вых. Данные | Год: 2015, Том: 115, Страницы: 1709-1717 Страниц : 9 DOI: 10.1002/qua.24994 | ||||||
Ключевые слова | carbon dioxide, carbonates, carbonylation, DFT, zeolites | ||||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Fund for Scientific Research | 2.4520.11 |
Реферат:
Two possible schemes of carbonate formation (with and without water participation) in cationic form zeolites are considered. Activation energy for the formation of hydrogen carbonate in NaX zeolite from water and carbon dioxide is calculated at the DFT level with periodic boundary conditions, while the problems of modeling the formation of symmetric carbonate in the same zeolite are discussed. The formation of copper carbonate is studied using binuclear CuOCu clustersfrom CO2 where the influence of water on the barrier is discussed. The questions related to DFT application to binuclear copper clusters are also considered by comparison with the data obtained at the MP2 level. The reactivity of copper carbonate is tested in the reaction with methanol.
Библиографическая ссылка:
Rybakov A.A.
, Bryukhanov I.A.
, Larin A.V.
, Zhidomirov G.M.
Carbonates in Zeolites: Formation, Properties, Reactivity
International Journal of Quantum Chemistry. 2015. V.115. P.1709-1717. DOI: 10.1002/qua.24994 WOS Scopus РИНЦ
Carbonates in Zeolites: Formation, Properties, Reactivity
International Journal of Quantum Chemistry. 2015. V.115. P.1709-1717. DOI: 10.1002/qua.24994 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 30 апр. 2015 г. |
Принята к публикации: | 30 июл. 2015 г. |
Опубликована online: | 7 сент. 2015 г. |
Опубликована в печати: | 15 дек. 2015 г. |
Идентификаторы БД:
Web of science | WOS:000363879400002 |
Scopus | 2-s2.0-84946482159 |
РИНЦ | 24969162 |
Chemical Abstracts | 2015:1449247 |
OpenAlex | W2110838672 |