DFT-based study on the mechanisms of the oxygen reduction reaction on Co(acetylacetonate)2 supported

• 作 者: Nan Wang Yuejie Liu Jingxiang Zhao Qinghai Cai
• 机 构: KeyLaboratoryofPhotonicandElectronicBandgapMaterials,MinistryofEducation,CollegeofChemistryandChemic
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年9期

　　Development of low-cost and highly efficient electrocatalysts for oxygen reduction reaction(ORR)is still a great challenge for the large-scale application of fuel cells and metal–air batteries.In this work,by means of density functional theory(DFT)computations,we have systemically explored the anchoring of Co(acac)2(acac = acetylacetonate)on N-doped graphene nanoribbon and its potential as the ORR electrocatalyst.Our DFT computations revealed that N-doped graphene nanoribbon can be used as the anchoring material of the Co(acac)2 complex due to the formation of a Co–O4–N moiety,thus ensuring its high stability.Especially,an O2 molecule can be moderately activated on the surface of the anchored Co(acac)2 complex,and the subsequent ORR steps prefer to proceed though a more efficient 4e pathway with a small overpotential(0.67 V).Therefore,the hybridization of Co(acac)2 with N-doped graphene can give rise to outstanding catalytic performance for ORR in fuel cells.