A DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2O

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.contributor.authorOnal, Isik
dc.date.accessioned2021-03-20T20:16:00Z
dc.date.available2021-03-20T20:16:00Z
dc.date.issued2013
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe mechanism of direct oxidation of methanol to formaldehyde by N2O has been theoretically investigated by means of density functional theory over an extra framework species in ZSM-5 zeolite represented by a [(SiH3)(4)AlO4](1) [V-O](1+) cluster model. The catalytic reactivity of these species is compared with that of mononuclear (Fe-O)(1+) sites in ZSM-5 investigated in our earlier work at the same level of theory (J. Catal. 2011, 282, 191). The [V-O](1+) site in ZSM-5 zeolite shows an enhanced catalytic activity for the reaction. The calculated vibrational frequencies for grafted species on vanadium sites on the surface are in good agreement with the experimental values. According to the theoretical results obtained in this study the [V-O](1+) site in the ZSM-5 catalyst has an important role in the direct catalytic oxidation of methanol to formaldehyde by N2O.en_US
dc.identifier.doi10.1039/c3cp51637gen_US
dc.identifier.endpage13977en_US
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.issue33en_US
dc.identifier.pmid23852338en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage13969en_US
dc.identifier.urihttp://doi.org/10.1039/c3cp51637g
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1261
dc.identifier.volume15en_US
dc.identifier.wosWOS:000322517800029en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[No Keywords]en_US
dc.titleA DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2Oen_US
dc.typeArticleen_US

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