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
马俊杰 1宁锴 1王婷 1刘建峰 1袁斌霞 1潘卫国 1施正荣2
作者信息
- 1. 上海电力大学能源与机械工程学院,上海 200090
- 2. 上海电力大学能源与机械工程学院,上海 200090;上海非碳基能源转换与利用研究院,上海 200240
- 折叠
摘要
为了研究Fe/Co/Ni-N掺杂石墨烯的氧还原反应(ORR)活性,比较单金属原子和氮不同的掺杂方式对石墨烯ORR活性的影响.利用Materials Studio软件建立了 Fe/Co/Ni-N掺杂石墨烯模型,然后将氧气分子分别吸附在Fe/Co/Ni-N掺杂石墨烯模型表面上.采用CASTEP模块对构建的模型进行结构优化并模拟计算,分析了 Fe/Co/Ni-N掺杂石墨烯的吸附能、脱附能和导电性变化规律.基于模拟计算,发现单金属原子掺杂石墨烯时,Fe掺杂石墨烯的ORR活性优于Co和Ni;单金属原子和氮共掺杂石墨烯时,Fe-N掺杂石墨烯的ORR活性高于Co-N和Ni-N掺杂石墨烯,且M-N4-G形态的ORR活性优于M-N1-G、M-N2-G 和 M-N3-G.
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引用本文复制引用
基金项目
高端外国专家引进计划(G2022013028L)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据