Oxygen Reduction Reaction on N-Doped Graphene: Effect of Positions and Scaling Relations of Adsorption Energies.

ABSTRACT: The goal of this study is to provide insight into the mechanism of the oxygen reduction reaction (ORR) on N-doped graphene surfaces. Using density functional theory and a computational hydrogen electrode model, we studied the energetics of the ORR intermediates, the effect of the position of the reaction site, and the effect of the position of the N modification relative to the active site on model graphene surfaces containing one or two N atoms. We found that scaling relations can be derived for N-doped graphenes as well, but the multiplicity of the surface should be taken into account. On the basis of the scaling relations between intermediates OOH* and OH*, the minimal overpotential is 0.33 V. Analysis of the data showed that N atoms in the meta position usually decrease the adsorption

SUBMITTER: Ganyecz A 

PROVIDER: S-EPMC8161692 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature