Density Functional Theory Study of NiFeCo Trinary Oxy-Hydroxides for an Efficient and Stable Oxygen Evolution Reaction Catalyst

NiOOH and its doped species are widely used as electrocatalysts for the oxygen evolution reaction (OER) in alkaline media. In this work, we carried out comprehensive density functional theory (DFT) simulations of Ni-based electrocatalysts for the OER by applying suitable dopants in β-NiOOH. A range of Fe and Co atoms (%) are employed as doping agents to increase the overall catalytic ability, stability, and feasibility of NiOOH. Our simulations indicate that Ni 88% Fe 6% Co 6% OOH is efficient, stable, and provides more catalytic sites at the surface of resulting catalysts for water adsorption and dissociation, which facilitate the OER. The lower overpotential for the OER is estimated from the higher adsorption energy of water molecule over the surface of Ni 88% Fe 6% Co 6% OOH, followed by other electronic properties such as band structure, electrostatic potential, the density of states, and surface formation energy.