Investigation of LiO2 Adsorption on LaB1−xB′xO3(001) for Li-Air Battery Applications: A Density Functional Theory Study

Abstract

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 LaB1−xB′xO3(001) (B, B′ = Mn, Fe, Co, and Ni, x = 0.0, 0.5). Our fast screening results showed that LaMnO3, LaMn0.5Fe0.5O3, 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. Key words: Li-air battery cathode, LaBO3 perovskite, LiO2 adsorption, Density functional theory