Metal nanoparticles used as catalysts must be not only active but also durable. This is a significant challenge especially when the catalytic process takes place in an acid medium. Experimental evidence shows that in many cases Pt-based nanoalloy catalysts used for reduction of molecular oxygen in fuel cell cathodes evolve towards core-shell structures with a majority of Pt atoms on the surface. Such evolution is driven by dissolution of other “less-noble” metals. In this work we use density functional theory to investigate the mechanisms of metal dissolution and metal segregation to the surface and the effect of adsorption of oxygenated compounds and absorption of oxygen in the subsurface of the nanoalloy on the corrosion process.

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