Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface: interaction with Au and other transition metal atoms

Abstract

In this work we have studied, employing ab initio periodic calculations, the interaction between the non-stoichiometric Ni₃O₄ monolayer (a rhombic distribution of vacancies hereafter referred to as RH-Ni₃O₄) supported on the Pd(100) surface and several transition metal atoms (Ni, Cu, Pd, Pt, Ag, Au). The interaction produces a regular array of metal centers uniformly distributed in size and shape. According to the size of the atom and the ionization potential, the nature of the interaction ranges from an essentially electrostatic one to a polar-covalent one. The chemical reactivity versus the CO molecule of the overlayer resulting from the saturation with Au atoms of the Ni vacancies has been investigated.