Oxygen adsorption in Ag(m)@X(n) (X=Pd, Pt) core-shell nanoalloys (m+n=55), structural and energetic properties: A DFT study

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dc.authoridYILDIRIM, Huseyin/0000-0002-8554-3885
dc.contributor.authorYildirim, Huseyin
dc.contributor.authorArslan, Haydar
dc.date.accessioned2024-09-29T16:00:32Z
dc.date.available2024-09-29T16:00:32Z
dc.date.issued2024
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe interaction between surface atoms and adsorbates is a major element of the reactivity and stability of the catalyst. Previous experimental research has indicated potential associations between oxygen adsorption and Ag surfaces. The principal objective of this study is to identify the atomic oxygen adsorption effect on the structural families and energies of Pt13Ag42 and Pd13Ag42 core-shell nanoalloys using the Gupta and DFT approaches. Results showed that Pt and Pd atoms were located in the inner sites of the nanoalloys, and Ag atoms were found on the surface. The findings also indicated a positive relationship between the Ag-O bond number and energetic stability in the oxygen adsorption of the Pt13Ag42 and Pd13Ag42 nanoalloys. Our general results are that chiral Dh is the most suitable configuration for oxygen adsorption due to DFT relaxations, and the energy gains of similar configurations in both nanoalloys are almost equal.en_US
dc.identifier.doi10.1016/j.physb.2023.415494
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85177061796en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.physb.2023.415494
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5207
dc.identifier.volume673en_US
dc.identifier.wosWOS:001165123500001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofPhysica B-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSilveren_US
dc.subjectPalladiumen_US
dc.subjectPlatinumen_US
dc.subjectOxygen adsorptionen_US
dc.subjectDensity functional theoryen_US
dc.titleOxygen adsorption in Ag(m)@X(n) (X=Pd, Pt) core-shell nanoalloys (m+n=55), structural and energetic properties: A DFT studyen_US
dc.typeArticleen_US

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