Direct decarbonylation of furfural to furan: A density functional theory study on Pt-graphene

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:13:52Z
dc.date.available2021-03-20T20:13:52Z
dc.date.issued2017
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe catalytic mechanism of direct decarbonylation of furfural to furan on Pt graphene surface has been investigated by means of density functional theory (DFT) calculations. The main catalytic mechanism proposed in this study has six steps such as furfural adsorption, dissociation of H from adsorbed furfural, dissociation of carbon monoxide (molecularly) from adsorbed complex, furan formation and desorption of products. It has been concluded that the rate determining step for direct decarbonylation of furfural to furan is furan formation step and global activation barrier for this catalytic system is 82 kJ/mol consisting of zero point energy and thermal energy corrections. Pt-graphene structure has an important role on the catalytic decarbonylation of furfural to furan without any other reactants. This accordingly points out that Pt doped graphene structure might be an encouraging catalyst for direct decarbonylation of furfural to furan molecule as a valuable chemical material. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.apsusc.2017.02.051en_US
dc.identifier.endpage404en_US
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage395en_US
dc.identifier.urihttp://doi.org/10.1016/j.apsusc.2017.02.051
dc.identifier.urihttps://hdl.handle.net/20.500.12885/955
dc.identifier.volume405en_US
dc.identifier.wosWOS:000397362400047en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectPt doped grapheneen_US
dc.subjectDecarbonylationen_US
dc.subjectFurfuralen_US
dc.subjectFuranen_US
dc.titleDirect decarbonylation of furfural to furan: A density functional theory study on Pt-grapheneen_US
dc.typeArticleen_US

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