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


  • A systematic evaluation of the oxygen molecule dissociation on metal and metal alloy surfaces is performed to determine 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.

published proceedings


author list (cited authors)

  • Balbuena, P. B., Altomare, D., Agapito, L., & Seminario, J. M.

citation count

  • 83

complete list of authors

  • Balbuena, PB||Altomare, D||Agapito, L||Seminario, JM

publication date

  • December 2003