Highly efficient Pd-based core–shell nanowire catalysts for O2 dissociation

Abstract

The adsorption and dissociation of O₂ on the core–shell M@Pd nanowires (M = 3d, 4d, 5d transition metals) are studied using the first-principles density functional method. Suitable core atoms are determined based on the stability of the core–shell NWs and their efficiency for O₂ dissociation. With the consideration of the stability and cost, we found that Fe, Co, Ni, Cu, Ru, Ir atoms have lower price than Pd and favor at the core even with O adatom at the surface. The formed M@Pd core–shell nanowires are active for O₂ dissociation with activation barriers no larger than 0.25 eV. The results may serve as a guide for the design of efficient Pd-based nanocatalysts for O₂ dissociation.