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Title

A heterogeneous mechanism for the catalytic decomposition of hydroperoxides and oxidation of alkanes over CeO2 nanoparticles: A combined theoretical and experimental study

AuthorsLópez-Ausens, Tirso; Boronat, Mercedes; Concepción, Patricia; Chouzier, Sandra; Mastroianni, Sergio; Corma, Avelino
KeywordsRedox
Acid-base
Alkane oxidation
DFT
Ceria
Heterogeneous catalysis
Issue Date2016
PublisherElsevier
CitationJournal of Catalysis 344: 334-345 (2016)
AbstractA nanoparticulate CeO2 catalyst is presented that is able to oxidize cyclohexane to K/A-oil (a mixture of cyclohexanone and cyclohexanol) using hydroperoxides as oxidizing species. The improvement in selectivity with decreasing particle size suggests the existence of a structure-activity relationship in this process, and points to a preferential activation of cyclohexane at defective corner or edge sites. A detailed theoretical study of the reaction mechanism over three different CeO2 catalyst models shows that cyclohexane is preferentially activated by bicoordinated oxygen atoms present at the edges of small particles, following a Mars van Krevelen mechanism which has been confirmed by in situ IR spectroscopy and 18O/16O isotopic exchange experiments. The process is fully heterogeneous, and the catalyst can be reused without loss of activity up to four cycles.
Publisher version (URL)https://doi.org/10.1016/j.jcat.2016.09.032
URIhttp://hdl.handle.net/10261/162136
Identifiersdoi: 10.1016/j.jcat.2016.09.032
e-issn: 1090-2694
issn: 0021-9517
Appears in Collections:(ITQ) Artículos
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