Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene

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dc.authorid0000-0001-6314-3365en_US
dc.authorid0000-0002-5250-3959en_US
dc.contributor.authorSerinçay, Nazmiye
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:29Z
dc.date.available2021-03-20T20:09:29Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) basis set was used for all structural elements in the calculations. All structural and electronic properties were investigated. Among the properties studied, the charge distribution after adsorption has been determined to be the charge transfer from the acetaldehyde molecule to the cluster, and the electron acceptor in the system is an Al-doped graphene structure. However, it was found that the HOMO-LUMO gap decreased significantly after acetaldehyde molecule adsorption to the cluster. The results show that the acetaldehyde molecule with significant charge transfer and high adsorption energy can be adsorbed on the Al-doped graphene structure. As a conclusion, the electrical conductivity of Al-doped graphene structure increased with acetaldehyde adsorption. All these results show that the Al-doped graphene structure has the potential to be a sensor for the determination of acetaldehyde molecule at room temperature.en_US
dc.identifier.doi10.1016/j.vacuum.2020.109279en_US
dc.identifier.issn0042-207X
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttp://doi.org/10.1016/j.vacuum.2020.109279
dc.identifier.urihttps://hdl.handle.net/20.500.12885/440
dc.identifier.volume175en_US
dc.identifier.wosWOS:000524971800001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorSerinçay, Nazmiye
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofVacuumen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAl-doped grapheneen_US
dc.subjectAdsorptionen_US
dc.subjectAcetaldehydeen_US
dc.subjectSensoren_US
dc.subjectDFTen_US
dc.titleAcetaldehyde adsorption and detection: A density functional theory study on Al-doped grapheneen_US
dc.typeArticleen_US

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Kimya Mühendisliği Bölümü Yayın Koleksiyonu
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