DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe](2+)-ZSM-5 Zeolite Cluster

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.contributor.authorOnal, Isik
dc.date.accessioned2021-03-20T20:16:07Z
dc.date.available2021-03-20T20:16:07Z
dc.date.issued2012
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.descriptionFELLAH, Mehmet Ferdi/0000-0001-6314-3365en_US
dc.description.abstractThe mechanistic pathways of direct oxidation of methanol to formaldehyde by N2O were theoretically investigated by means of density functional theory (DFT) over an extra framework species in ZSM-5 zeolite represented by a [Si6Al2O9H14](2-)[Fe](2+) cluster model. The catalytic reactivity of these species is compared with that of mononuclear Fe1+ and (FeO)(1+) sites in ZSM-5 investigated in our earlier work at the same level of theory (J. Catal. 2011, 282, 191). The formation of the grafted species including methoxy on the [Fe](2+) site was calculated to be thermodynamically more stable than on the [FeO](1+) site and less stable than on the [Fe](1+) site. The order of activation barrier values of a critical step, proton transfer from grafted methoxy to form formaldehyde and water, on these sites is as follows: [Fe](1+) > [Fe](2+) >> [FeO](1+). The calculated vibrational frequencies for grafted species on the iron site on the surface are in good agreement with the experimental values.en_US
dc.identifier.doi10.1021/jp302340gen_US
dc.identifier.endpage13622en_US
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.issue25en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage13616en_US
dc.identifier.urihttp://doi.org/10.1021/jp302340g
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1274
dc.identifier.volume116en_US
dc.identifier.wosWOS:000305769900017en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal Of Physical Chemistry Cen_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.titleDFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe](2+)-ZSM-5 Zeolite Clusteren_US
dc.typeArticleen_US

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WoS İndeksli Yayınlar Koleksiyonu
Kimya Mühendisliği Bölümü Yayın Koleksiyonu
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