First-Principles Prediction of Stable Bimetallic Nanoparticle Configurations for Catalysis Research

Bimetallic nanoparticles (e.g., Pd-Pt) are important catalysts in energy research. Catalytic performance relates directly to particle structure; the latter is difficult to establish experimentally. Using first-principles based calculations, we identify stable structures for a 1nm Pd-Pt particle and demonstrate their use as tunable catalysts for the hydrogen evolution reaction.