Density functional theory calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes

摘要

Oxygen adsorption and dissociation on a pristine graphene, nitrogen doped graphene (N-graphene), and transition metal doped graphene (M-graphene) are studied with density functional theory calculations coupled with nudged elastic band (NEB) method. Four 3d transition metals (Fe, Co, Ni, and Cu) are selected as the doping atoms. The O binding energies on the Co-graphene and Ni-graphene have intermediate strength. The O_2 dissociation barriers for these two types of doped graphenes are also lower than that on the pristine graphene and N-graphene. The Co and Ni doped graphenes are predicted to be promising ORR catalysts.