Theoretical studies of oxygen reduction intermediates on Pt-Co alloys Conference Paper uri icon


  • Oxygen reduction on surfaces has attracted a great deal of attention in the last few years because of its use on fuel cells, which are environmentally friendly candidates for fossil fuels replacement. A study on the interaction of oxygen reduction intermediates with a Pt0.75Co0.25 (111) surface was carried out. The unit cell is modeled as a three layer - 4 atoms per layer Pt0.75Co0.25 (111) surface, where different Co distributions were tested on the system, including one with a Pt skin. The PBE functional and Vanderbilt ultrasoft pseudopotentials were adopted to decrease the computational requirements associated with the description of inert core electrons. All simulations were performed using the quantum ESPRESSO package. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 10/30/2005-11/4/2005).

published proceedings

  • AIChE Annual Meeting Conference Proceedings

author list (cited authors)

  • Lamas, E. J., & Balbuena, P. B.

complete list of authors

  • Lamas, EJ||Balbuena, PB

publication date

  • January 2005