Theoretical prediction of the growth and surface structure of Pt and Ni nanoparticles

Abstract

The surface structure of crystal grains determines the catalytic efficiency of metal particles. In this paper, we apply our recently established condensation potential model to predict the surface structure of Pt and Ni nanoparticles, which are used in fuel cells, showing the model works well but the Wulff construction fails. Based on first-principle calculations via this model, the surfaces of various shapes of Pt/Ni nanoparticles are mainly composed of fcc (111) faces (about 80%/60% of the total area). The results are consistent with existing experimental observations. Because of the simplicity of calculations, the model may be widely used to predict the surface structure of common nanoparticles.