Modeling and simulation of discharge products in Li-air batteries

Abstract Li-air batteries have the potential to be the most promising next-generation energy storage solutions due to their high theoretical energy density. However, the practical capacity remains far below this theoretical value due to the insolubility and insulating properties of the main discharge product, Li2O2. Therefore, it is critical to understand the formation mechanism of discharge products, particularly their nucleation, growth, and the factors influencing the morphology and distribution. Modeling and simulation are widely applied to probe the battery mechanisms, offering cost-effective and efficient means to capture the complex processes involved, which enables quantitative characterization of product behaviors. Herein, this work first reviews the growth models of products in non-aqueous Li-air batteries from both macro and meso perspectives, highlighting how these models describe product growth. Subsequently, the effects of side reactions on product composition and battery performance are considered. Finally, the limitations in current models and potential directions for future research are outlined.