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Heterogeneous oxidation of cyclohexanone catalyzed by TS-1: Combined experimental and DFT studies
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Research Institute of Petroleum Processing, SINOPEC, China.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
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Number of Authors: 10
2015 (English)In: Cuihuà xuébào, ISSN 0253-9837, E-ISSN 1872-2067, Vol. 36, no 6, 845-854 p.Article in journal (Refereed) Published
Abstract [en]

The reaction mechanism of the oxidation of cyclohexanone catalyzed by titanium silicate zeolite Received 26 February 21515 TS-1 using aqueous H2O2 as the oxidant was investigated by combining density function theory (DFT) calculations with experimental studies. DFT calculations showed that H2O2 was adsorbed and activated at the tetrahedral Ti sites. By taking into account the adsorption energy, molecular size, steric hindrance and structural information, a reaction mechanism of Baeyer-Villiger oxidation catalyzed by TS-1 that involves the activation of H2O2 was proposed. Experimental studies showed that the major products of cyclohexanone oxidation by H2O2 catalyzed by a hollow TS-1 zeolite were epsilon-carprolactone, 6-hydroxyhexanoic acid, and adipic acid. These products were analyzed by GC-MS and were in good agreement with the proposed mechanism. Our studies showed that the reaction mechanism on TS-1 zeolite was different from that on Sn-beta zeolite.

Place, publisher, year, edition, pages
2015. Vol. 36, no 6, 845-854 p.
Keyword [en]
Titanium silicate, Zeolite, Cyclohexanone, Baeyer-Villiger oxidation, Hydrogen peroxide, Lewis acid catalysis
National Category
Chemical Sciences Chemical Engineering
Identifiers
URN: urn:nbn:se:su:diva-119053DOI: 10.1016/S1872-2067(15)60859-2ISI: 000355499500010OAI: oai:DiVA.org:su-119053DiVA: diva2:846576
Available from: 2015-08-17 Created: 2015-07-27 Last updated: 2017-12-04Bibliographically approved

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Xia, ChangjiuXu, HongyiGao, FeifeiZou, Xiaodong
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