Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N2O on FeZSM-5 Zeolites Научная публикация
Журнал |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Вых. Данные | Год: 2003, Том: 86, Номер: 1-3, Страницы: 25-31 Страниц : 7 DOI: 10.1023/A:1022642521434 | ||||
Ключевые слова | Cluster calculations, Phenol oxidation, Zeolite | ||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Netherlands Organisation for Scientific Research | NWO-19-0411999 |
Реферат:
An Fe(II) ion at an α-cation exchange position of ZSM-5 zeolite (Fe/Z) was taken as a model for the active site in the nitrous oxide decomposition and in the selective oxidation of phenol with nitrous oxide. The oxygen deposited by decomposition of N2O is commonly referred to as α-oxygen (OFe/Z). Cluster model DFT calculations show that the interaction of the OFe/Z center with benzene resulted easily in arene oxide formation. The results indicate a rather low activation energy for this step. Possible transformations of the adsorbed arene oxide are considered and the experimental evidence for the absence of the kinetic H/D isotope effect in phenol formation is discussed. It is concluded that the rate-limiting step for the in situ oxidation of benzene to phenol is the desorption of the product.
Библиографическая ссылка:
Kachurovskaya N.A.
, Zhidomirov G.M.
, Hensen E.J.M.
, van Santen R.A.
Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N2O on FeZSM-5 Zeolites
Catalysis Letters. 2003. V.86. N1-3. P.25-31. DOI: 10.1023/A:1022642521434 WOS Scopus РИНЦ
Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N2O on FeZSM-5 Zeolites
Catalysis Letters. 2003. V.86. N1-3. P.25-31. DOI: 10.1023/A:1022642521434 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 13 авг. 2002 г. |
Опубликована online: | 7 нояб. 2002 г. |
Опубликована в печати: | 1 мар. 2003 г. |
Идентификаторы БД:
Web of science | WOS:000181044100004 |
Scopus | 2-s2.0-0037368450 |
РИНЦ | 13418773 |
Chemical Abstracts | 2003:125798 |
Chemical Abstracts (print) | 139:84818 |
OpenAlex | W1588439069 |