Small gas adsorption on metal clusters on trimer form of graphyne: First-principles density functional theory study

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dc.contributor.authorKüçük, Hilal
dc.contributor.authorAkça, Aykan
dc.date.accessioned2025-04-17T12:32:58Z
dc.date.available2025-04-17T12:32:58Z
dc.date.issued2025
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractGraphyne has been a popular two-dimensional surface since its synthesis. Many studies have been contributed to the material science literature with graphyne due to its carbon-based nature, lightweight properties, and excellent properties. This research represents a first-principles study of the adsorption of small gas molecules (CO, NH3, SO2, NO, and NO2) on transition metal clusters (TM = Cu and Co) doped on graphyne. The cluster is designed with three metal atoms on a trimer form of graphyne. These two surfaces are formed with high stability with the binding energy of −3.91eV and −2.47eV. The geometric, magnetic, and electronic behaviors of the adsorptions are considered. ICHOP values are tested to demonstrate a deep understanding of bond strength. Although one configuration of CO molecule from the oxygen site physically interacts with the 3Co/GY surface, other molecules and CO from the carbon site attract with chemical interactions on both surfaces. All adsorptions have significant electron exchanges except the configuration of CO from the oxygen site and NH3 on Co-doped graphyne. Unlike other molecules, only NH3 molecules are electron donors. It is encouraging that 3Co/GY sensor might be able to detect NH3 at high temperatures.
dc.identifier.doi10.1016/j.physb.2024.416803
dc.identifier.issn09214526
dc.identifier.scopus2-s2.0-85212878722
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/10.1016/j.physb.2024.416803
dc.identifier.urihttps://hdl.handle.net/20.500.12451/13076
dc.identifier.volume699
dc.identifier.wos001394678000001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.institutionauthorAkça, Aykan
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofPhysica B: Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectGas Adsorptions
dc.subjectGas Sensor
dc.subjectGraphyne
dc.titleSmall gas adsorption on metal clusters on trimer form of graphyne: First-principles density functional theory study
dc.typeOther

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