Theoretical investigation of electrocatalytic activity of Pt-free dual atom-doped graphene for O₂ reduction in an alkaline solution.

ABSTRACT: Non-precious electrocatalysts as the alternative to Pt have become a hot research area in the last decade due to the suitable catalytic activity in Oxygen reduction reaction (ORR) in electrochemical systems. In this work, the density functional theory calculations were investigated to explore the activity of Fe, Cu, and Fe-Cu atoms supported by N-doped graphene as the ORR electrocatalyst for Oxygen-depolarized cathodes (ODCs). To this end, the ORR mechanism was surveyed in detail in the gas and solvent phases. The results show that the solvent phase leads to a higher overpotential and thermodynamic limiting potential. According to the density of states curves, there are strong interactions between metal atom and substrate that can effectively tune the electronics of catalysts. Bader's anal

SUBMITTER: Shaldehi TJ 

PROVIDER: S-EPMC11637109 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature