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

TL;DR

This study uses first-principles calculations to analyze how NH3 molecules adsorb on PtM alloy surfaces, revealing the roles of charge transfer, magnetic ordering, and lattice strain in influencing adsorption strength.

Contribution

It provides a detailed theoretical analysis of NH3 adsorption on PtM (Fe, Co, Ni) alloy surfaces, highlighting the effects of electronic and structural factors.

Findings

NH3 binds more strongly to PtM alloys than to pure M surfaces.

NH3-Pt interaction surpasses NH3-M interaction on elemental surfaces.

NH3 adsorption strength varies with alloy composition and surface properties.

Abstract

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.