Computational materials discovery and development for Li and non-Li advanced battery chemistries

Since the discovery of batteries in the 1800s, their fascinating physical and chemical pro­perties have led to much research on their synthesis and manufacturing. Though lithium-ion batteries have been crucial for civilization, they can still not meet all the growing demands for energy storage because of the geographical distribution of lithium resources and the intrinsic limitations in the cell energy density, performance, and reliability issues. As a result, non-Li-ion batteries are becoming increasingly popular alternatives. Designing novel materials with desired properties is crucial for a quicker transition to the green energy ecosystem. Na, K, Mg, Zn, Al ion, etc. batteries are considered the most alluring and promising. This article covers all these Li, non-Li, and metal-air cell chemistries. Recently, com­putational screening has proven to be an effective tool to accelerate the discovery of active materials for all these cell types. First-principles methods such as density functional theory, molecular dynamics, and Monte Carlo simulations have become established techni­ques for the preliminary, theoretical analysis of battery systems. These computational methods generate a wealth of data that might be immensely useful in the training and vali­dating of artificial intelligence and machine learning techniques to reduce the time and capital expenditure needed for discovering advanced materials and final product develop­ment. This review aims to summarize the application of these techniques and the recent deve­lopments in computational methods to discover and develop advanced battery chemistries.