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dc.contributor.authorSatadeep Bhattacharjee-
dc.contributor.author유성종-
dc.contributor.authorUmesh Waghmare-
dc.contributor.author이승철-
dc.date.accessioned2016-03-24T17:00:03Z-
dc.date.available2016-03-24T17:00:03Z-
dc.date.issued201602-
dc.identifier.citationVOL 648, 166-169-
dc.identifier.issn00092614-
dc.identifier.other46348-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/58720-
dc.description.abstractAdsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M = 3d-transition metal) catalysts with high activity. Here, we present theoretical analysis of the adsorption of NH3 molecule (N being less electronegative than O) on (111) surfaces of PtM (Fe, Co, Ni) alloys using the first principles density functional approach. We find that, while NH3–Pt interaction is stronger than that of NH3 with the elemental M-surfaces, it is weaker than the strength of interaction of NH3 with M-site on the surface of PtM alloy.-
dc.publisherChemical physics letters-
dc.subjectfuel cell-
dc.subjectdensity functional theory-
dc.subjectelectronic structure-
dc.subjectcharge transfer-
dc.subjectmagnetic ordering-
dc.subjectlattice strain-
dc.titleNH3 adsorption on PtM(Fe.Co,Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain-
dc.typeArticle-
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