The mechanism and activity of oxygen reduction reaction on single atom doped graphene: a DFT method.

ABSTRACT: Heteroatom doped graphene as a single-atom catalyst for oxygen reduction reaction (ORR) has received extensive attention in recent years. In this paper, the ORR activity of defective graphene anchoring single heteroatom (IIIA, IVA, VA, VIA and VIIA) was systematically investigated using a dispersion-corrected density functional theory method. For all of the 34 catalysts, 14 of which were further analyzed, and the Gibbs free energy of each elementary reaction was calculated. According to the scaling relationship between ΔG _OOH* and ΔG _OH*, we further analyzed the rate-determining step of the remaining 20 catalysts. The results show that when the ORR reaction proceeds in the path O₂ → OOH → O → OH → H₂O, the reaction energy barriers a

SUBMITTER: Zhang X 

PROVIDER: S-EPMC9062609 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature