Density Functional Theory Optimization of Cobalt- and Nitrogen-Doped Graphene Catalysts for Enhanced Oxygen Evolution Reaction

Abstract

The optimization and advancement of effective catalysts in the oxygen evolution reaction (OER) are integral to the evolution of diverse green power technologies. In this study, cobalt–nitrogen–graphene (Co-N-g) catalysts are analyzed for their OER contribution via density functional theory (DFT). The influence of vacancies and nitrogen doping on catalyst performance was probed via electronic features and related Frontier Molecular Orbitals. The research reveals that the double-vacancy nitrogen-doped catalyst (DV-N4) exhibits remarkable OER effectiveness, characterized by a notably low overpotential of 0.61 V. This is primarily attributed to enhanced metal–ligand bonding interactions, a diminished energy gap indicating augmented reactivity, and advantageous charge redistribution upon water adsorption. Additionally, nitrogen doping is found to facilitate electron loss from Co, thus promoting water oxidation and improving OER performance. This research provides crucial insights into high-performance OER catalyst design, informing future developments in efficient renewable energy devices.