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

abstract

• 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.

authors

• Balbuena, Perla
• Seminario, Jorge

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY B

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

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 40 Engineering

Digital Object Identifier (DOI)

• 10.1021/jp035729j

start page

• 13671

end page

• 13680

volume

• 107

issue

• 49

URL

• http%3A%2F%2Fdx.doi.org%2F10.1021%2Fjp035729j