Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

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dc.authorid0000-0003-1268-5775en_US
dc.authorid0000-0001-6611-4930en_US
dc.authorid0000-0001-6314-3365en_US
dc.authorscopusid57320849100en_US
dc.authorscopusid57215669171en_US
dc.authorscopusid22978916900en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorKöse, Ahmet
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-04-21T06:04:24Z
dc.date.available2022-04-21T06:04:24Z
dc.date.issued2021en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d, p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methyl-mercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.en_US
dc.identifier.doi10.33435/TCANDTC.1018412en_US
dc.identifier.endpage45en_US
dc.identifier.issn25871722
dc.identifier.issue2en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage35en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1936
dc.identifier.volume5en_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorYüksel, Numan
dc.institutionauthorKöse, Ahmet
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherDergiParken_US
dc.relation.ispartofTurkish Computational and Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectadsorptionen_US
dc.subjectDFTen_US
dc.subjectgrapheneen_US
dc.subjectmethyl-mercaptaneen_US
dc.subjectsensoren_US
dc.titleMethyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT studyen_US
dc.typeArticleen_US

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