Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

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dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorDemir, Selin
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:17Z
dc.date.available2021-03-20T20:09:17Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the temperature of 25 degrees C. The method of WB97XD was used with the basis sets of 6-31 G (d,p) and LanL2DZ. The geometrical properties and electronic parameters were found for all structures. The charge distributions mentioned that the charge transfer has been occurred from the Ni, Pd and Pt doped SWCNTs as an electron donor to the adsorbed NO molecule. The HOMO-LUMO energy gap, which provides important knowledge about chemical stability, only decreased after the adsorption of NO molecule on the Pt-SWCNT cluster. Consequently, consistent with these results Pt-doped (6,0) SWCNT could provide useful benefits for the design and manufacture of NO sensor at room temperature.en_US
dc.identifier.doi10.1016/j.susc.2020.121689en_US
dc.identifier.issn0039-6028
dc.identifier.issn1879-2758
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttp://doi.org/10.1016/j.susc.2020.121689
dc.identifier.urihttps://hdl.handle.net/20.500.12885/349
dc.identifier.volume701en_US
dc.identifier.wosWOS:000566758600009en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemir, Selin
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSurface Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject(6,0) swcnten_US
dc.subjectsensoren_US
dc.subjectdensity functional theoryen_US
dc.subjectnitric oxideen_US
dc.subjectmetal dopingen_US
dc.subjectadsorptionen_US
dc.titleCarbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NOen_US
dc.typeArticleen_US

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