The Oxygen Reduction Activity of Nitrogen-doped Graphene

Graphite nitrogen, pyridine nitrogen and pyrrole nitrogen are the main nitrogen types in nitrogen-doped graphene materials. In order to investigate the mechanism of the oxygen reduction activity of nitrogen-doped graphene, several models of nitrogen-doped graphene with different nitrogen contents and different nitrogen types are developed. The nitrogen content is varied from 1.3 at% to 7.8 at%, and the adsorption energy is calculated according to the established models, then the band gaps are analyzed through the optimization results, so as to compare the mag-nitude of the conductivity. Finally, the oxygen reduction activity of graphite nitrogen-doped graphene (GNG) is found to be better than pyridine nitrogen-doped graphene (PDNG) and pyrrole nitrogen-doped graphene (PLNG) when the nitrogen content is lower than 2.6 at%, and the oxygen reduction activity of PDNG is the best when the nitrogen content was higher than 2.6 at%.