Oxygen Evolution and Reduction Reaction Activity Investigations on Fe, Co or Ni embedded Tetragonal Graphene by A Thermodynamical Full-Landscape Searching Scheme.

ABSTRACT: Single transition metal (TM) atoms such as Fe, Co and Ni occupying a carbon divacancy in tetragonal graphene (TG) and bonded with four nitrogen atoms (TM@N₄ TG) as electrocatalysts are investigated by means of first-principles calculations. To consider the effect of solvent species on the local configuration of the active single metal, a thermodynamical full-landscape searching (TFLS) scheme is employed. The calculated thermodynamic overpotentials (η_td ) from our TFLS indicate that Co@N₄ TG displays high catalytic activity toward both oxygen evolution reaction (OER) and reduction reaction (ORR), with η_td ^OER and η_td ^ORR as 0.397 and 0.357 V, respectively. Its OER potential cannot be captured if only one four elect

SUBMITTER: Gai Y 

PROVIDER: S-EPMC8248917 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature