Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection

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dc.authorid0000-0003-1268-5775en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorKöse, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-08-04T12:05:53Z
dc.date.available2022-08-04T12:05:53Z
dc.date.issued2021en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Makine Mühendisliği Bölümüen_US
dc.description.abstractIn this study, the use of single-walled carbon nanotubes (SWCNTs) with doping Pd, Ag and Rh as both a sensor and an adsorbent for furan molecule was investigated by Density Functional Theory (DFT) method. The WB97XD method with 6-31G(d,p)/LanL2DZ basis sets have been utilized in theoretical calculations. The charge distribution indicates that the charge transfer happened (as an electron accepting system) from the adsorbed furan molecule to the Pd, Ag and Rh atoms of SWCNT structures. The HOMO-LUMO gaps of the Pd, Ag and Rh doped carbon nanotubes decreased slightly with adsorption of furan molecule. The electrical conductivities of Pd, Ag and Rh doped (8,0) SWCNT clusters increased somewhat after a furan molecule adsorption. Furthermore, adsorption enthalpies (-49.6 kJ/mol, -62.9 kJ/mol and -64.3 kJ/mol, respectively) of furan molecule adsorption on Pd, Ag and Rh doped (8,0) SWCNTs show that these materials have the ability to adsorb furan molecule. Consequently, Pd, Ag and Rh-doped SWCNTs might be used as both sensors and adsorbents for furan molecule at room temperature.en_US
dc.identifier.doi10.1016/j.susc.2021.121939
dc.identifier.issn0039-6028
dc.identifier.issn1879-2758
dc.identifier.scopus2-s2.0-85114903104
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1996
dc.identifier.volume75en_US
dc.identifier.wosWOS:000702510600002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorYüksel, Numan
dc.institutionauthorKöse, Ahmet
dc.institutionauthorFellah, Mehmet Ferdi
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.subjectDFTen_US
dc.subjectSWCNTen_US
dc.subjectFuranen_US
dc.subjectAdsorptionen_US
dc.subjectDetectionen_US
dc.titlePd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection
dc.typeArticle

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