▎ 摘　　要

A first-principles theoretical study employing auxiliary density functional theory was performed to investigate the stability and catalytic activity of Pt4-nNin (n = 0-3) clusters supported on pyridinic N-3-doped graphene (PNG) nanoflakes. First, the stability of the tetrahedral Pt4-nNin (n = 0-3) clusters supported on PNG nanoflakes was investigated. After, the O adsorption on Pt4-nNin (n = 0-3) clusters supported on PNG nanoflakes was studied as prototype systems to investigate the catalytic activity of PtNi alloy clusters supported on PNG nanoflakes for the oxygen reduction reaction (ORR). The computed interaction energy between the Pt4-nNin (n = 1-3) clusters and the PNG nanoflakes is higher than the one of the Pt-4 cluster supported on the PNG nanoflake. According to the obtained oxygen adsorption energies, Pt4-nNin (n = 1-3) alloy clusters supported on PNG nanoflakes could be better candidates for the ORR than the Pt-4 cluster supported on PNG nanoflakes.