Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N2O on FeZSM-5 Zeolites Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 2003, Volume: 86, Number: 1-3, Pages: 25-31 Pages count : 7 DOI: 10.1023/A:1022642521434 | ||||
Tags | Cluster calculations, Phenol oxidation, Zeolite | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Netherlands Organisation for Scientific Research | NWO-19-0411999 |
Abstract:
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.
Cite:
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
Dates:
Submitted: | Aug 13, 2002 |
Published online: | Nov 7, 2002 |
Published print: | Mar 1, 2003 |
Identifiers:
Web of science | WOS:000181044100004 |
Scopus | 2-s2.0-0037368450 |
Elibrary | 13418773 |
Chemical Abstracts | 2003:125798 |
Chemical Abstracts (print) | 139:84818 |
OpenAlex | W1588439069 |