Bhattacharjee, Satadeep Yoo, S. J. Waghmare, Umesh V. Lee, S. C. 2024-01-20T04:33:44Z 2024-01-20T04:33:44Z 2021-09-05 2016-03-16 0009-2614 https://pubs.kist.re.kr/handle/201004/124282 Adsorption of a molecule or group with an atom which is less electronegative than oxygen (0) 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 0) 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. (C) 2016 Published by Elsevier B.V. English ELSEVIER MEMBRANE FUEL-CELLS METAL-SURFACES OXYGEN REDUCTION REACTIVITY STABILITY CATALYSTS NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain Article 10.1016/j.cplett.2016.01.031 1 CHEMICAL PHYSICS LETTERS, v.648 CHEMICAL PHYSICS LETTERS 648 scie scopus 000371402100030 2-s2.0-84958793902 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article MEMBRANE FUEL-CELLS METAL-SURFACES OXYGEN REDUCTION REACTIVITY STABILITY CATALYSTS fuel cell density functional theory electronic structure charge transfer magnetic ordering lattice strain