First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

The lithium-air chemistry is an interesting candidate for the next-generation batteries with high specific energy. However, this new battery technology is facing substantial challenges, such as a high overpotential upon charging, poor reversibility, and low power density. Using first-principles calculations, we study the oxygen evolution reaction (OER) on the low-index surfaces of lithium peroxide. The elementary reaction steps and the energy profile of the OER are identified on the low-index surfaces of lithium peroxide. We find that the OER processes are kinetically limited by the high energy barrier for the evolution of oxygen molecules and that the rate of the OER processes is highly dependent on the surface orientation.