Evolution of the Pt (111) surface under the presence of oxygen, chlorine and hydronium species Conference Paper uri icon


  • The oxidation of the Pt(111) surface was studied using density functional theory to analyze buckling and reconstruction effects on the top Pt layer and variation of the atomic charges at two different oxygen coverages, i.e., 0.50 and 0.5625 ML. There was direct relationship among the oxidation and the detachment of the Pt atoms from the surface. Additional simulations to analyze the influence of hydronium and chlorine species on the oxidation of the Pt atoms on the 0.5625 ML adsorbed O systems were performed. In most cases, proton transfer to the adsorbed O was observed, whereas the chlorine species played an additional oxidant role. These systems were studied at the fuel cell operation temperature of 80C using ab initio molecular dynamics methods. This is an abstract of a paper presented at the AIChE 2010 Spring National Meeting (San Antonio, TX 3/21-25/2010).

published proceedings

  • 10AIChE - 2010 AIChE Spring Meeting and 6th Global Congress on Process Safety

author list (cited authors)

  • Martinez-De La Hoz, J. M., & Balbuena, P. B.

complete list of authors

  • Martinez-De La Hoz, JM||Balbuena, PB

publication date

  • August 2010