Enhancing OER Activity on YNiO₃ (001) Surfaces through Cobalt Doping: A Computational Study

The pursuit of sustainable energy sources has led to extensive research in the field of water splitting for hydrogen production. Overcoming the sluggish Oxygen-Evolution-Reaction (OER) is a fundamental challenge for H₂ production through water splitting, and the search for efficient OER catalysts is an active field of research. In the present study, we investigate YNiO₃ perovskite as an efficient OER catalyst material using Density-Functional-Theory (DFT), a widely used computational approach in materials science. We focus on YO-terminated (001) surface, that we predict to be most stable than the NiO₂-termination (001) surface. Our results show that pristine YO-terminated surfaces exhibit limited OER activity. However, our research also shows that Cobalt doping significantly enhances OER activity, reducing the overpotential to 0.46 V, comparable with state-of-the-art OER catalysts like IrO₂ (η_OER= 0.56 V) and RuO₂ (η_OER= 0.42 V), but composed of earth abundant elements. Thus, our results show that YO-terminated (001) surface of YNiO₃ with Cobalt doping is promising for sustainable water splitting applications and renewable fuels.