A density functional theory study of CO adsorption on Pt–Au nanoparticles

Structures and energetics of bimetallic Pt–Au clusters up to 13 atoms with different Pt/Au ratios have been studied using the density functional theory approach. Our results indicate that Pt and Au remain segregated in the nanoparticles. Furthermore, CO adsorption on these nanoparticles was calculated and compared with that on the surface of bulk Pt–Au alloy. The results showed that both Pt and Au sites of the particles exhibit significantly strong binding toward CO. Among all the sites explored, CO prefers Pt site that is adjacent to Au. These results were compared with CO adsorption on pure metal clusters as well as the surfaces of bulk metals.