The Displacement Fields of Atoms in Nanoparticles of Platinum and its Alloys Adsorbed onto a Carbon Substrate: Effect on Fuel Cell Catalysis

Abstract

The structure of supported nanocatalysts plays a significant role in the kinetics of fuel cell reactions. A molecular dynamics (MD) approach to understanding the structure based on the interaction energy between atoms in the nanoparticle and support is presented. The effect of particle size on the "strain," as represented by the displacement field, is determined for nanoparticles of platinum and various alloys. Effects of alloying elements and the nature of the support are discussed.