Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:12:27Z
dc.date.available2021-03-20T20:12:27Z
dc.date.issued2019
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.descriptionFELLAH, Mehmet Ferdi/0000-0001-6314-3365en_US
dc.description.abstractIn this study, it has been investigated the use of Pt doped carbon nanotube for the hydrogen gas sensor at room temperature and compared with available experimental literature data. The WB97XD method with 6-31G(d,p) and LanL2DZ basis sets have been utilized. The charge distributions obtained for the structures show that charge transfer is occurred from the adsorbed hydrogen molecule to the Pt atom of carbon nanotube structure as an electron acceptor. The HOMO-LUMO gap of the Pt doped SWCNT decreased with the adsorption of hydrogen molecule. As a conclusion, the electrical conductivity of Pt doped (8,0) SWCNT cluster increased after a hydrogen molecule adsorption. Accordingly, Pt doped (8,0) SWCNT has potential for sensing of hydrogen gas. Theoretical (DFT) results are in well agreement with available experimental literature data that was reported a chip sensor loaded Pt-CNT gave highest response coefficient for H-2 gas sensing. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.en_US
dc.identifier.doi10.1016/j.ijhydene.2019.08.169en_US
dc.identifier.endpage27021en_US
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue49en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage27010en_US
dc.identifier.urihttp://doi.org/10.1016/j.ijhydene.2019.08.169
dc.identifier.urihttps://hdl.handle.net/20.500.12885/567
dc.identifier.volume44en_US
dc.identifier.wosWOS:000491622900024en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofInternational Journal Of Hydrogen Energyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject(8,0) SWCNTen_US
dc.subjectPt atomen_US
dc.subjectHydrogenen_US
dc.subjectSensoren_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.titlePt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory studyen_US
dc.typeArticleen_US

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