A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorTezsevin, Ilker
dc.contributor.authorOnay, Deniz
dc.contributor.authorFellah, Mehmet Ferdi
dc.contributor.authorOnal, Isik
dc.date.accessioned2021-03-20T20:15:13Z
dc.date.available2021-03-20T20:15:13Z
dc.date.issued2015
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this theoretical work sequential adsorption of H-2 and O-2 on a Ag (7) (+) cluster surface is first studied and Ag (7) (+) H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic charged silver nano cluster simulates small Ag crystals experimentally detected on gamma-Al2O3 support. For NO reduction, three different mechanisms and intermediate steps of these mechanisms reported in experimental literature are examined. Energy profiles, activation barriers and transition states of the reaction steps involved are studied. Some intermediate steps turned out to have high activation barriers. Hence a combined mechanism selected from the favorable steps found in these three mechanisms is proposed. By using this combined mechanism, reduction of NO to N-2 is achieved.en_US
dc.description.sponsorshipCENG HPC System of METUMiddle East Technical University; TUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)en_US
dc.description.sponsorshipThe calculations reported in this paper are performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). Visit http://www.truba.gov.tr for more information. This study is also partially supported by CENG HPC System of METU. Ilker Tezsevin is supported with a full scholarship by TUBITAK.en_US
dc.identifier.doi10.1007/s10562-014-1475-2en_US
dc.identifier.endpage970en_US
dc.identifier.issn1011-372X
dc.identifier.issn1572-879X
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage964en_US
dc.identifier.urihttp://doi.org/10.1007/s10562-014-1475-2
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1166
dc.identifier.volume145en_US
dc.identifier.wosWOS:000350677000027en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofCatalysis Lettersen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectHC-SCRen_US
dc.subjectAg catalysten_US
dc.subjectNano clusteren_US
dc.subjectSupport effecten_US
dc.subjectNOen_US
dc.titleA Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Methoden_US
dc.typeArticleen_US

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