Oxygen reduction reaction on active sites of heteroatom-doped graphene

With first-principle DFT calculations, the catalytic activity of heteroatom-doped carbon nanostructures in oxygen reduction reaction is investigated by exploring the active site of B-doped, N-doped and (B, N)-codoped and analyzing the kinetic pathways of oxygen reduction with the participation of protons. It is found that the heteroatom-doped graphene can become the effective catalysis materials for ORR with four-electron pathway. Especially, the formation of epoxide groups may be important for the four-electron processes on B-doped and (B, N)-codoped graphene. By the analysis of charge redistribution, the formation of active catalytic sites is attributed to the localized positive charge and electronic dipole induced by the dopant.