Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix

A systematic evaluation of the oxygen molecule dissociation on metal and metal alloy surfaces is performed to deter-mine optimal catalytic materials for oxygen dissociation. The study focuses on the physical, chemical, and electrical characteristics at the oxygen-metal interface where the effects of the oxygen molecule and the metal atoms in its neighborhood, as well as the effects of the extended and continuum nature of the catalyst, are considered through the use of molecular and extended ab initio procedures interconnected by a Green function formalism to account for the interfacial characteristics.