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Nanoparticles –from a few Angstroms to tens of nanometers- have been used as catalysts well before the word nanotechnology became popular. It is not surprising to expect that very small particles, having a large surface/volume ratio and a large proportion of low-coordinated sites may be much more reactive than flat surfaces. However, obtaining a uniform catalyst material, with welldefined particle...
We review our recent work that employs a series of computational techniques including density functional theory, ab initio molecular dynamics, and classical molecular dynamics to investigate changes in the structure and electronic properties of Pt-based alloy catalysts under oxygen reduction reaction conditions in acid medium. We show density-functional theory-based correlations between surface segregation...
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