A DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorption

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dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.contributor.authorSakarya, Alev
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorDalgic, Seyfettin
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2024-06-12T10:50:11Z
dc.date.available2024-06-12T10:50:11Z
dc.date.issued2023
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe size effect and defect-related properties of the Au nanosurface in the hexagonal phase (Au2H) have been investigated by Density Functional Theory (DFT) using the adsorption of small molecules. The OH, H2O, H2O2, C2H5OH, H2 and O2 molecules were considered. The atomic H and O adsorption were also taken into account for comparison. The adsorption distances, energies, frontier molecular orbitals and density of state analysis of small molecules on top, bridge and hollow sites of the Au2H surfaces were computed in conjunction with charge dis-tribution analysis. The size, dimension and phase-dependent adsorption energies were obtained by comparison with previous calculations. The complexes' stability changes with the sites and interacting groups. Apart from H2O2 and C2H5OH on top site of Au2H, all studied groups' adsorption shows exothermic character. The adsorption energies reveal the order O > OH > H > H2O> O2. The Au2H surface is most sensitive to H, O, OH and O2. Therefore, the Au2H can serve as a promising sensor to detect and recognize those atoms/molecules in practical applications. The Au2H also has potential applications as a work function-type sensor for H, OH and C2H5OH. The size limit of Au2H was defined.en_US
dc.identifier.doi10.1016/j.susc.2022.122228
dc.identifier.issn0039-6028
dc.identifier.issn1879-2758
dc.identifier.scopus2-s2.0-85142888769en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.susc.2022.122228
dc.identifier.urihttps://hdl.handle.net/20.500.14551/17898
dc.identifier.volume729en_US
dc.identifier.wosWOS:000899564800001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
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.subject2H-Gold Nanosurfaceen_US
dc.subject2D Nanomaterialsen_US
dc.subjectPhase Transformationsen_US
dc.subjectSize Effecten_US
dc.subjectDensity Functional Theoryen_US
dc.subjectSensingen_US
dc.subjectDensity-Functional Theoryen_US
dc.subjectGold Clustersen_US
dc.subjectNanoparticlesen_US
dc.subjectOxidationen_US
dc.subjectCrystalen_US
dc.subjectAuen_US
dc.subjectCoen_US
dc.subjectOhen_US
dc.titleA DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorptionen_US
dc.typeArticleen_US

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