DFT-based study on the mechanisms of the oxygen reduction reaction on Co(acetylacetonate)2 supported by N-doped graphene nanoribbon
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.
Nan Wang Yuejie Liu Jingxiang Zhao Qinghai Cai
Key Laboratory of Photonic and Electronic Bandgap Materials,Ministry of Education,College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin,150025,China
国内会议
大连
英文
229-234
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）