Density functional theory study of water activation and COads + OHads reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters.

A density functional theory study of the elementary steps that lead to the removal of CO(ads(Pt)) over alloyed and sequentially deposited Pt/Ru bimetallic nanoclusters is presented. The reaction energies and activation barriers for the H2O(ads(Ru)) dissociation and CO(ads(Pt)) + OH(ads(Ru)) reaction are estimated in solid-gas interface and in a microsolvated environment to determine which surface morphology is more tolerant to COads poisoning. On the basis of the energetics, the sequentially deposited Pt/Ru nanocluster is predicted to be a much more promising anode catalyst than the alloy cluster surface in fuel cell applications.