Theoretical insights into the NH3 decomposition mechanism on the Cu- and Pt- embedded graphene surfaces: A DFT approach

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dc.authorid0000-0003-3672-1865
dc.authorid0000-0001-9148-7253
dc.authorid0000-0001-7424-3425
dc.contributor.authorAkça, Aykan
dc.contributor.authorKüçük, Hilal
dc.contributor.authorKaraman, Ceren
dc.contributor.authorAtar, Necip
dc.contributor.authorYola, Mehmet Lütfi
dc.date.accessioned2021-11-30T11:30:34Z
dc.date.available2021-11-30T11:30:34Z
dc.date.issued2021
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractHerein, the catalytic activities of Cu-and Pt-embedded graphene surfaces on the sequential decomposition reaction of NH3 molecule were investigated by density functional theory (DFT). Partial charge changes on the surfaces by embedding Cu and Pt atoms on the bare graphene surface were analyzed by the Bader charge analysis and depicted by the electron density difference maps. Grimme-D2 dispersion correction was employed for weak interactions between adsorbates and both graphene surfaces. The most stable geometries of the adsorption of NHx (x = 0 ? 3) and H species and their fragmented co-adsorption structures on both graphene surfaces were obtained. The internal energy barrier calculations required for the sequential decomposition of NH3 on both graphene surfaces were calculated by the CINEB method and the results obtained for complete decomposition of NH3 were illustrated by relative energy diagram. The findings revealed that the decomposition of NH3 to NH2, NH, and N on the Cu-embedded graphene surface had relatively lower activation barriers of 1.52 eV, 0.72 eV, and 0.64 eV, respectively, compared to the Pt-embedded graphene surface. The Cu-embedded graphene surface was of high selectivity over the NH3 sequential decomposition reaction. This information may paw the way for different strategies for the development of Cu-based catalysts for NH3 decomposition.
dc.identifier.doi10.1149/2162-8777/ac2d51
dc.identifier.endpage-en_US
dc.identifier.issn2162-8769
dc.identifier.issue10en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage-en_US
dc.identifier.urihttps:/dx.doi.org/10.1149/2162-8777/ac2d51
dc.identifier.urihttps://hdl.handle.net/20.500.12451/8841
dc.identifier.volume10en_US
dc.identifier.wosWOS:000707670700008
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing Ltd
dc.relation.ispartofECS Journal of Solid State Science and Technology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAmmonia
dc.subjectCatalyst Activity
dc.subjectCopper Compounds
dc.subjectDensity Functional Theory
dc.subjectSurface Reactions
dc.titleTheoretical insights into the NH3 decomposition mechanism on the Cu- and Pt- embedded graphene surfaces: A DFT approach
dc.typeArticle

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