The doping graphene: oxygen reduction reaction made easy

• 作 者: ShuoLi[1]ZhanshengLu[2]ChaozhengHe[3]DongweiMa[4]ZongXianYang[5]
• 机 构: College of Physics and Materials Science,Henan Normal University,Xinxiang,453007,China
• 出 处: 2014第二届中国网络安全大会
• 发表日期: 2014年期

　　The energy-conversion efficiency of low-temperature fuel cells(FCs)is mainly limited by the slow kinetics of the oxygen reduction reaction(ORR)on cathode.The metal-free graphene-based cathodes have sparked worldwide interest in very recent years owing to their low cost,environmental friendliness,outstanding activity and stability.The detailed kinetic behaviors and mechanisms of the entire ORR process on the modified graphene,such as nitrogen doped graphene,boron doped graphene,phosphorus doped graphene[1],S doped graphene and MnN4 embedded graphene[2],have been revealed successfully through density functional theory(DFT)calculations.The four-electron OOH dissociation pathway and the O2 direct dissociation path are both the probable paths for ORR on the MnN4-graphene,which are followed by the two OH paths or the OH hydrogenation into H2O paths,respectively.All possible paths for the ORR on the MnN4-graphene are all exothermic and have small reaction barriers.Our works mainly design the novel electrocatalyst of graphene with doping and modification from DFT simulation.