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

作者：Zheng Yongping; Xiao Wei; Cho Maenghyo; Cho Kyeongjae^*

来源：Chemical Physics Letters, 2013, 586: 104-107.

DOI：10.1016/j.cplett.2013.09.016

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.

• 出版日期2013-10-24