Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N2O on FeZSM-5 Zeolites

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

Вых. Данные

Год: 2003, Том: 86, Номер: 1-3, Страницы: 25-31 Страниц : 7 DOI: 10.1023/A:1022642521434

Авторы

Kachurovskaya Nelly A. ¹ , Zhidomirov Georgii M. ² , Hensen Emiel J.M. ¹ , van Santen Rutger A. ¹

Организации

1	Schuit Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysis, Eindhoven University of Technology, PO Box 513, 5600MB, Eindhoven, The Netherlands
2	Boreskov Institute of Catalysis, Pr. Lavrentieva 5, Novosibirsk 630090, Russia

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.

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 CAPlusCA OpenAlex Sciact

Поступила в редакцию:	13 авг. 2002 г.
Опубликована online:	7 нояб. 2002 г.
Опубликована в печати:	1 мар. 2003 г.

Web of science:	WOS:000181044100004
Scopus:	2-s2.0-0037368450
РИНЦ:	13418773
Chemical Abstracts:	2003:125798
Chemical Abstracts (print):	139:84818
OpenAlex:	W1588439069
Sciact:	9392

БД	Цитирований
Scopus	69
OpenAlex	70