Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorTezsevin, Ilker
dc.contributor.authorFellah, Mehmet Ferdi
dc.contributor.authorOnal, Isik
dc.date.accessioned2021-03-20T20:15:47Z
dc.date.available2021-03-20T20:15:47Z
dc.date.issued2013
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractAdsorption and dehydrogenation of acetylene have been theoretically studied on [M(SiH3)(4)AlO4] and [(M-(mu-O)-M)Si6Al2O9H14] (where M = Co, Fe, Ni, and V) clusters representing ZSM-5 zeolite. Adsorption and dehydrogenation of acetylene were performed as an initial step of carbon nanotube synthesis by using Density Functional Theory calculations with utilization of B3LYP formalism. If activities of different clusters are compared, M-(mu-O)-M-ZSM5 clusters show better performance than the M-ZSM5 clusters for acetylene activation. Activation barriers of Ni-(mu-O)-Ni-ZSM5 and Co-(mu-O)-Co-ZSM5 clusters are lower than those of other ZSM-5 clusters. It can be therefore concluded that Ni-(mu-O)-Ni-ZSM5 and Co-(mu-O)-Co-ZSM5 catalysts can be used for H removal from acetylene as an initial step for carbon nanotube production. (C) 2013 Elsevier Inc. All rights reserved.en_US
dc.description.sponsorshipCENG HPC System of METUMiddle East Technical University [TUBITAK]en_US
dc.description.sponsorshipThe calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Visit http://www.grid.org.tr for more information. This study was also partially supported by CENG HPC System of METU. Ilker Tezsevin was supported with a full scholarship by TUBITAK.en_US
dc.identifier.doi10.1016/j.micromeso.2013.06.021en_US
dc.identifier.endpage108en_US
dc.identifier.issn1387-1811
dc.identifier.issn1873-3093
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage102en_US
dc.identifier.urihttp://doi.org/10.1016/j.micromeso.2013.06.021
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1235
dc.identifier.volume180en_US
dc.identifier.wosWOS:000324659200014en_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.ispartofMicroporous And Mesoporous Materialsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAcetylene dehydrogenationen_US
dc.subjectH activationen_US
dc.subjectCarbon nanotubeen_US
dc.subjectDFTen_US
dc.subjectZSM-5en_US
dc.titleDensity functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube productionen_US
dc.typeArticleen_US

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