Investigation of LiO₂ adsorption on LaB_1-xB′_xO₃(001) for Li-air battery applications: A density functional theory study

Li-air batteries have received much attention due to their superior theoretical energy density. However, their sluggish kinetics on the cathode side is considered the main barrier to high performance. The rational design of electrode catalysts with high activity is therefore an important challenge. To solve this issue, we performed density functional theory (DFT) calculations to analyze the adsorption behavior of the LiO₂ molecule, which is considered to be a key intermediate in both the Li-oxygen reduction reaction (ORR) and the evolution reaction (OER). Specifically, to use the activity descriptor approach, the LiO₂ adsorption energy, which has previously been demonstrated to be a reliable descriptor of the cathode reaction in Li-air batteries, was calculated on LaB_1-xB′_xO₃(001) (B, B′ = Mn, Fe, Co, and Ni, x = 0.0, 0.5). Our fast screening results showed that LaMnO₃, LaMn_0.5Fe_0.5O₃, or LaFeO₃ would be good candidate catalysts. We believe that our results will provide a way to more efficiently develop new cathode materials for Li-air batteries.