原子与分子物理学报2024，Vol.41Issue(3)：85-90,6.DOI:10.19855/j.1000-0364.2024.032004
Fe/Co/Ni-N共掺杂石墨烯氧还原反应活性的DFT研究
DFT study on oxygen reduction reaction activity of Fe/Co/Ni-N doped graphene
摘要
Abstract
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.关键词
单金属原子/氮掺杂/石墨烯/氧还原反应/DFT模拟Key words
Single metal atom/Nitrogen doping/Graphene/Oxygen reduction reaction/DFT分类
化学化工引用本文复制引用
马俊杰,宁锴,王婷,刘建峰,袁斌霞,潘卫国,施正荣..Fe/Co/Ni-N共掺杂石墨烯氧还原反应活性的DFT研究[J].原子与分子物理学报,2024,41(3):85-90,6.基金项目
高端外国专家引进计划(G2022013028L) （G2022013028L）
