▎ 摘　　要

The catalytic activation of O-2 on nickel nanoclusters doped upon diff ;erent functionalized graphene substrates (monovacancy as well as one, two and three pyridinic nitrogen decorated) was investigated through the density functional theory calculation. We can observed the adsorption characteristics and the catalytic activation of O-2 on catalysts is related to the support effect of diff;erent functionalized graphene supports. The charge of Ni aotms has a good correlation with the adsorption energy of O-2 on Ni clusters with different graphene-based support. The electron mainly transferred from the Ni clusters to the O-2, and the graphene-based substrates plays a minor role in the electron transfer process. In addition, the Transition State Scaling are suitable for O-2 dissociation reaction, and Transition State Scaling verify the accuracy of the O-2 dissociation reaction calculation. Furthermore, in accordance with the energy barrier and the thermodynamic analysis of O-2 activation reaction, the Ni-3 clusters catalyst anchored single vacancy graphene decorated with three nitrogen atoms may be the most promising catalyst for O-2 activation reaction. At the same time, this research will cast insight into activation reaction mechanism of O-2 on metal nanoclusters catalysts and lay the foundation for the investigation of metal nanoclusters catalysts for the activation reaction of O-2.