Size Optimization of a N-Doped Graphene Nanocluster for the Oxygen Reduction Reaction.

ABSTRACT: N-Doped graphene nanoclusters (N-GNCs) are promising electrocatalysts for the oxygen reduction reaction (ORR) at the cathode of fuel cells. In this study, the dependence of the ORR activity on the size of N-GNCs was investigated using first-principles calculations based on density functional theory. The maximum electrode potential (U _Max) was estimated from the free energy of the reaction intermediates of the ORR. U _Max was predicted to show a volcanic trend with respect to the cluster size. The results suggest that C₂₁₅H₃₆N with a radius of 13.6 Å is the best candidate for ORRs and is better than platinum in terms of U _Max. The volcano-shaped plot of U _Max is attributed to the switch of the react

SUBMITTER: Matsuyama H 

PROVIDER: S-EPMC8793088 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature