Recent Progress in Computational Materials Science Boosting Development of Rechargeable Batteries

Abstract Rechargeable batteries have been regarded as a truly transformative technology, providing energy storage for portable electronics, power tools, and even electric vehicles. Unfortunately, the practical applications of new battery systems are postponed by some inevitable technical bottlenecks. Sometimes the technical know‐how gained from the current state‐of‐the‐art lithium‐based batteries is untransferable. Therefore, with the continuous development of chemistry, materials and physics, computational materials science has gradually become crucial in supporting the field of rechargeable batteries technically. In this review, brief overviews of computational methods are first presented for the research of battery materials. The study then summarizes the recent advances of computational techniques in assisting experimental analyses, elucidating reaction mechanisms, and exploring new materials. Finally, the challenges and perspectives for future computational research are prospected. This review is anticipated to stimulate design inspiration of novel materials and structures with the assistance of theoretical simulations toward advanced energy storage systems.