Stability studies of platinum-based alloy catalysts for fuel cells using kinetic Monte Carlo simulations
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abstract
The dynamic evolution of the surface composition of platinum-based alloys was characterized under reaction conditions. During the fuel cell operation, oxygen was adsorbed on the cathode-catalyst surface. Its presence showed a strong influence on the stability of the catalytic surface. The mechanisms of oxygen adsorption on catalytic alloy surfaces were complex and the presence of adsorbed oxygen influenced the local composition of the surface, through the segregation phenomenon, as well as the stability of the catalyst with respect to metal dissolution in the electrolyte. Molecular dynamics simulations can provide the dynamic evolution of a real system when the potential gives a correct description of the atomic forces present in the modeled material. The approach provides useful insight of the behavior of the alloy surface under reaction conditions, and may give firm guidelines for the design of improved catalysts. This is an abstract of a paper presented at the 2010 Spring National Meeting (San Antonio, TX 3/21-25/2010).
