A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorDemir, Selin
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:34Z
dc.date.available2021-03-20T20:09:34Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this study, Density Functional Theory calculations have been utilized for the platinum doped (4,0) single walled carbon nanotube (SWCNT) in order to investigate the use of the CO gas sensor at room temperature. Hybrid B3LYP method with 6-31G (d,p) basis set for C, O and H atoms and LanL2DZ basis set for N atom have been used in calculations. The structural and electronic properties have been detailed. The charge distributions obtained for structures showed that charge transfer was occurred from the adsorbed CO molecule to carbon nanotube structure as an electron acceptor. The HOMO-LUMO gap of the N doped SWCNT decreased with adsorbing of CO molecule. The results obtained in this study stated that the CO molecule can be adsorbed on N site of SWCNT in order to form the N-C bond with large adsorption energy and significant charge transfer. There is a consistency between the results of previous experimental study and the data of our study. As a conclusion, the electrical conductivity of N doped (4,0) SWCNT cluster increased after a CO molecule adsorption. Accordingly, N doped (4,0) SWCNT have potential for sensing of carbon monoxide at room temperature.en_US
dc.identifier.doi10.1016/j.apsusc.2019.144141en_US
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttp://doi.org/10.1016/j.apsusc.2019.144141
dc.identifier.urihttps://hdl.handle.net/20.500.12885/471
dc.identifier.volume504en_US
dc.identifier.wosWOS:000502040600026en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemir, Selin
dc.language.isoenen_US
dc.publisherElsevieren_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.subject(4,0) SWCNTen_US
dc.subjectPt atom dopingen_US
dc.subjectCOen_US
dc.subjectSensoren_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.titleA DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensingen_US
dc.typeArticleen_US

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