NH3 adsorption on PtM (Fe, Co, Ni) surfaces: cooperating effects of charge transfer, magnetic ordering and lattice strain

Satadeep Bhattacharjee; S. C. Lee; S. J. Yoo; Umesh V. Waghmare

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NH3 adsorption on PtM (Fe, Co, Ni) surfaces: cooperating effects of charge transfer, magnetic ordering and lattice strain

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arxiv 1601.03490 v1 pith:HMX2G2DJ submitted 2016-01-14 cond-mat.mtrl-sci

Satadeep Bhattacharjee , S. J. Yoo , Umesh V. Waghmare , S. C. Lee This is my paper

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keywords adsorptionelectronegativeinteractionlessmoleculesurfacesurfacesactivity

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Adsorption 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.

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