Computational Insight into TM-N _x Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions.

ABSTRACT: Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution and reduction reactions is highly demanding. In this study, we have systematically investigated the bifunctional activity of metal (Co/Rh/Ir) and N co-doped graphene systems with varying N-dopant concentrations (TM-N _x @G, x = 0, 2, 4) using first-principles calculations. Charge transfer from the metal sites to the adsorbed intermediates and the adsorption free energy of the intermediates play important roles to help understand the potential-determining step and overpotential values for oxygen evolution reaction (OER)/oxygen reduction reaction (ORR). A dual volcano plot for all the systems using a common descriptor ΔG _OH* has been constructed. We find

SUBMITTER: Dutta S 

PROVIDER: S-EPMC9955129 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature