期刊
RSC ADVANCES
卷 7, 期 38, 页码 23812-23819出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ra03157b
关键词
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资金
- National Natural Science Foundation of China [21503210, 21673220, 21261013]
- Jilin Province Natural Science Foundation [20150101012JC]
- Program for Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region [NJYT-15-B16]
- Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region [NMGIRT-A1603]
- Natural Science Foundation of Inner Mongolia Autonomous Region [2015MS0120, 2011BS0104]
- Key Science Research Project of Inner Mongolia University of Technology [ZD201517, ZD201117]
As one of the potential candidates for electrocatalysis, non-precious transition metal and nitrogen co-doped graphene has attracted extensive attention in recent years. A deep understanding of the oxygen reduction reaction (ORR) mechanism including the specific active sites and reaction pathways will contribute to the further enhancement of the catalytic activity. In this study, the reaction mechanism for ORR on Fe-N-3 doped graphene (Fe-N-3-Gra) is investigated theoretically. Our results show that Fe-N-3-Gra is thermodynamically stable. The ORR elementary reactions take place within a small region around the Fe-N-3 moiety and its adjacent six C atoms. HOOH does not exist on the catalyst surface, indicating a direct four-electron process for Fe-N-3-Gra. The kinetically most favorable pathway is O-2 hydrogenation, in which the formation of the second H2O is the rate-determining step with an energy barrier of 0.87 eV. This value is close to 0.80 eV for pure Pt, suggesting that Fe-N-3-Gra could be a potential electrocatalyst. Free energy changes at different electrode potentials are also discussed.
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