We e have studied the O2 dissociation barriers and O atoms adsorption energies of Ih M@Pd12, DI M2@Pd17, NW M4@Pd20 (M=Mn, Fe, Co, Ni, Cu, Pd) and show that the good ORR activity of NW M4@Pd20 (M=Mn,
Two dimensional layered materials have received great attentions since the first experimental discovery of graphene in 2004.The electronic structures of two dimensional materials are strongly dependen