DFT/ML based investigations towards low dimensional cathode materials for non-aqueous Li-air batteries

Abstract

The rising demand for portable energy devices has propelled a worldwide effort to enhance the durability, energy densities, and efficiency of electrochemical energy storage and conversion technologies, encompassing batteries, fuel cells, and supercapacitors [1-6]. In this context, non-aqueous lithium-air batteries (LABs) stand out as particularly enticing energy storage and conversion devices, owing to their remarkably high theoretical energy density (10 times higher than Li-ion batteries) [7]. The high theoretical energy density of LABs can be ascribed to the presence of the lightest lithium metal anode and the abundance of cathode fuel (O2) [8-9]. However, the wide-scale applications of LABs are constrained due to large overpotential, poor electrolyte stability, and low discharge capacity [10-13]. The sluggish kinetics associated with oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) at the cathode during the discharging and charging process of LABs is also another major obstacle. Therefore, it is crucial to seek out suitable low dimensional electrocatalysts that synergistically can improve the ORR/OER kinetics and provide necessary stability to the LABs.