Morphology, dimension, and composition dependence of thermodynamically preferred atomic arrangements in Ag-Pt nanoalloys

The present article is on Metropolis Monte Carlo simulations coupled with semi-empirical potentials to obtain the thermodynamically preferred configurations of Ag-Pt nanoalloys. The effects of particle size, morphology or alloy composition on the surface segregation and the chemical ordering patterns were investigated. Surface segregation of Ag is observed in all Ag-Pt nanoalloys. Such segregation develops quickly as the increase of particle sizes or global Ag composition. Generally, Ag surface enrichment is more apparent for more open particles except for large sized icosahedron (ICO) nanoalloys. The most energetically favorable chemical ordering patterns gradually evolve from Pt-core/Ag-shell to onion-like structures when the global Ag composition increases. Due to the site preference of Ag segregation, the presence of partly alloyed facets and Ag blocked vertices or edges at low global Ag compositions can modify the electronic and geometric structures on the nanoalloys' surface. The coupling between Pt and Ag sites is a topic of particular interest for catalysis. The detailed atomistic understanding of atomic arrangements in Ag-Pt nanoalloys is essential to intelligently design robust and active nanocatalysts with a low cost.