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Cluster model DFT study of the intermediates of benzene to phenol oxidation by N2O on FeZSM-5 zeolitesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Kachurovskaya N.A., Zhidomirov G.M., Hensen E.J.M, Van Santen R.A.
- Журнал: Catalysis Letters
- Том: 86
- Номер: 1-3
- Год издания: 2003
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 25
- Последняя страница: 31
- DOI: 10.1023/A:1022642521434
- Аннотация: 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.
- Добавил в систему: Жидомиров Георгий Михайлович