▎ 摘　　要

The stability and reactivity of Pd6-nCun (n = 0-3) clusters supported on pyridinic N-doped graphene (PNG) were investigated using the auxiliary density functional theory method. First, the stability of Pd6-nCun (n = 0-3) clusters supported on PNG was analyzed using charge transfer, interaction energy, and electron density critical point calculations. Then, the reactivity of these clusters supported on PNG was computed using frontier molecular orbitals and oxygen adsorption energies. According to the calculated interaction energy, as the Cu content increased, the interaction energy between Pd6-nCun (n = 0-3) clusters and PNG increased. The charge transfer indicated that the clusters donate charge to the PNG. Based on the energy of the frontier orbitals, the Pd5Cu cluster supported on PNG exhibits the smallest HOMO-LUMO gap inferring that this system is the most reactive, whereas the less reactive system corresponds to the Pd4Cu2 cluster supported on PNG. Finally, the oxygen adsorption energies on Pd-6 (-3.86 eV) and Pd5Cu (-3.87 eV) clusters supported on PNG were similar. However, the Pd5Cu cluster has a lower Pd content than the Pd-6 cluster. Therefore, this work reveals that PdCu systems supported on PNG could be cheap and efficient catalysts for the oxygen reduction reaction.