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论文类型：期刊论文

发表时间：2017-07-12

发表刊物：ACS APPLIED MATERIALS & INTERFACES

收录刊物：Scopus、SCIE、EI、PubMed

卷号：9

期号：27

页面范围：22578-22587

ISSN号：1944-8244

关键字：oxygen reduction; oxygen evolution; overpotential; rechargeable metal-air battery; graphene; transition metal

摘要：Composites of transition metal and carbonbased materials are promising bifunctional catalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), and are widely used in rechargeable metal air batteries. However, the mechanism of their enhanced. bicatalytic activities remains elusive. Herein, we construct N-doped graphene supported by Co(111) and Fe(110) substrates as bifunctional catalysts for ORR and OER in alkaline media. First-principles calculations show that these heterostructures possess a large number of active sites for ORR and OER with overpotentials comparable to those of noble metal benchmark catalysts. The catalytic activity is modulated by the coupling strength between graphene and the metal substrates, as well as the charge distribution in the graphitic sheet, which is delicately mediated by N-dopants. These theoretical results uncover the key parameters that govern the bicatalytic properties of hybrid materials and help prescribe the principles for designing multifunctional electrocatalysts of high performance.