Oxygen adsorption on high-index faceted Pt nanoparticles.

High-index faceted Pt nanoparticles with excellent electrocatalytic performances are promising to efficiently accelerate the oxygen reduction reactions in fuel cells. By adopting the hybrid grand canonical Monte Carlo reactive molecular dynamics (GCMC/RMD) simulations, we examined the oxygen adsorption on three 24-facet nanoparticles respectively enclosed by {310}, {311}, and {331} high-index facets. The site-dependent adsorption energies on each open-structure surface are calculated. Meanwhile, the adsorption ratios under various pressures and temperatures are presented. It is revealed that the adsorption capacity of these high-index faceted nanoparticles is considerably higher than that of the ones terminated by low-index facets. Moreover, oxygen adsorption exerts a significant impact on their thermodynamic behaviors.