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Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core–Shell Nanoalloys

Platinum-based nanoalloys can yield unique properties due to synergistic effects and morphologies, such as core-shell. However, the physical and chemical descriptors that lead to the formation and stability of the core-shell structures are not completely understood. Here, we discuss the formation and stability mechanism of 11 platinum-based nanoalloys through ab initio density functional theory calculations employing 55-atom model systems. Studying several properties and using the Spearman correlation analysis, we found that the core-shell PtTM nanoalloys are energetically more stable if the surface region is populated by the chemical species with larger atomic radius and lower surface energy, which helps to reduce strain and forms stable structures. For most core-shell, the energetic stability is enhanced by the Coulomb attraction between the cationic core and anionic surface derived from charge transfer, which increases the strain on the core, and hence, contributes to increase the segregation of large ...