DFT study on oxygen reduction reaction activity of Fe/Co/Ni-N doped graphene
In order to study the oxygen reduction activity(ORR)of Fe/Co/Ni-N doped graphenes,the influ-ences of single metal atom and nitrogen co-doping on ORR activity of graphene were compared.The Fe/Co/Ni-N doped graphene models were established using Materials Studio,and then oxygen molecules were adsorbed respectively on the surfaces of Fe/Co/Ni-N doped graphene models.CASTEP module was used to optimize the structure of the model and simulation calculation.The adsorption energies,desorption energies and conductivities of Fe/Co/Ni-N doped graphenes were analyzed.Based on the simulation results,it is found that the ORR ac-tivity of Fe doped graphene is better than that of Co or Ni doped graphene when graphene is doped with single metal atom.As graphene is Co-doped with single metal atom and nitrogen,the ORR activity of Fe-N doped graphene is better than that of Co-N or Ni-N doped graphene,and the ORR activity of M-N4-G was better than those of M-N1-G M-N2-G and M-N3-G.
Single metal atomNitrogen dopingGrapheneOxygen reduction reactionDFT
国家科技期刊平台
NSTL
万方数据
维普
