Atomic Oxygen Adsorption on Core-shell Ni@Pt and Pure Pt Nanoparticles

Abstract

  Atomic oxygen adsorption on core-shell Ni@Pt and pure Pt nanoparticles composed of 55 atoms each is investigated using first-principles calculations. Results show that 5d-5d hybridization between Pt(core) and Pt(shell) in pure Pt cluster demonstrates both attractive and repulsive bonding characters depending on oxygen adsorption site. However, for Ni@Pt cluster, 3d-5d hybridization between Ni(core) and Pt(shell) in the presence of oxygen always impose repulsive bonding character, which in turns, weakens the bonding at Ni/Pt interface.