title: 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.
authors.affiliation: College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, People's Republic of China. yzx@henannu.edu.cn.
authors.forename: Yanxing
authors.initials: Y
authors.lastname: Zhang
authors.forename: Zongxian
authors.initials: Z
authors.lastname: Yang
authors.forename: Meng
authors.initials: M
authors.lastname: Wu