Abstract
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.
Highlights
Fuel cells, affording many attractive properties, like high energy conversion efficiency, low noise and wide reactant sources [1,2,3], are widely investigated as environmentally friendly and clean energy
The results indicate that the main reason for high Oxygen reduction reaction (ORR) activity on the N-doped graphene materials is the introduction of graphitic N (GrN)
The phenomena showed that the final resultant H2O was easy to break away from the three GrN-doped graphene materials, so the catalytic material could continue to catalyse the reduction reaction, and it would not exist as accumulated product on the catalysts, which leads to poisoning on the catalyst
Summary
Fuel cells, affording many attractive properties, like high energy conversion efficiency, low noise and wide reactant sources [1,2,3], are widely investigated as environmentally friendly and clean energy.
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