Journal
ROYAL SOCIETY OPEN SCIENCE
Volume 8, Issue 9, Pages -Publisher
ROYAL SOC
DOI: 10.1098/rsos.210272
Keywords
N-doped; graphene; oxygen reduction reaction; mechanism; density functional theory
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The oxygen reduction reaction (ORR) remains challenging due to its complexity and slow kinetics. Nitrogen-doped graphene has been studied as a potential ORR catalyst, but the lack of understanding of the reaction mechanism and active sites limits its potential ORR activity. Research shows that graphitic N doping improves the ORR performance of graphene, and dual-graphitic N-doped graphene demonstrates the highest catalytic properties.
Oxygen reduction reaction (ORR) remains challenging due to its complexity and slow kinetics. In particular, Pt-based catalysts which possess outstanding ORR activity are limited in application with high cost and ease of poisoning. In recent years, nitrogen-doped graphene has been widely studied as a potential ORR catalyst for replacing Pt. However, the vague understanding of the reaction mechanism and active sites limits the potential ORR activity of nitrogen-doped graphene materials. Herein, density functional theory is used to study the reaction mechanism and active sites of nitrogen-doped graphene for ORR at the atomic level, focusing on explaining the important role of nitrogen species on ORR. The results reveal that graphitic N (GrN) doping is beneficial to improve the ORR performance of graphene, and dual-GrN-doped graphene can demonstrate the highest catalytic properties with the lowest barriers of ORR. These results provide a theoretical guide for designing catalysts with ideal ORR property, which puts forward a new approach to conceive brilliant catalysts related to energy conversion and environmental catalysis.
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