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Adsorption of a molecule or group with an atom which is less electronegativethan oxygen (O) and directly interacting with the surface is very relevant todevelopment of PtM (M=3d-transition metal) catalysts with high activity. Here,we present theoretical analysis of the adsorption of NH3 molecule (N being lesselectronegative than O) on (111) surfaces of PtM(Fe,Co,Ni) alloys using thefirst principles density functional approach. We find that, while NH3-Ptinteraction is stronger than that of NH3 with the elemental M-surfaces, it isweaker than the strength of interaction of NH3 with M-site on the surface ofPtM alloy.

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