The search for the good Pd-based catalyst for oxygen reduction reaction: core-shell M4@Pd20 nanowires.

The dissociation barriers of O and the adsorption energies of atomic O on the icosahedron M@Pd12, double icosahedron M2@Pd17 core-shell nanoclusters, and the M@Pd (M = Mn, Fe, Co, Ni, Cu, Pd) nanowires (NWs) are studied. It is found that the M@Pd NWs can probably serve as good catalysts for oxygen reduction reaction with both small O dissociation energy (0.10-0.23 eV) and O adsorption energy (1.19-1.28 eV). The reasons for the advantage of the M@Pd NWs are discussed in detail. [ABSTRACT FROM AUTHOR]