Electronic structure and phase stability of Pt3M (M = Co, Ni, and Cu) bimetallic nanoparticles

Abstract

The phase stability of real-system bimetallic Pt3Co, Pt3Ni, and Pt3Cu nanoparticles is investigated by means of density functional theory method and massively parallel computing to understand the Pt3M nanoparticles’ physicochemical properties. The bimetallic nanoparticles with 1-skin Pt layer are more stable than the solid solution and 2-skin Pt layer configurations due to the larger magnitude of the excess energy. For bimetallic nanoparticles with Pt skin layers, the atomic charge and d-band centers of the surface Pt atoms are linearly related to their stability. On the other hand, the stability of the bimetallic nanoparticles with solid solution configurations is linearly related to the surface Pt atoms’ d-band centers and strain. From the multiple regression analysis, the combination of the surface Pt atoms’ charge and strain, and charge and d-band centers can be used to estimate the stability of the bimetallic nanoparticles with Pt skin layers and solid solutions configurations, respectively, while including the size effect. Our results give a clue for tuning the surface properties, stability, and activity by altering the configuration and alloying elements in the bimetallic nanoparticles.