Recent Advancements in Devising Computational Strategies for Dual‐Ion Batteries

Dual-ion batteries (DIBs) have been considered a viable alternative to increasingly costly and hazard-prone lithium-ion batteries (LIBs), which have reached a level of saturation. DIBs differ from LIBs in the way that the cations and anions originate from the electrolyte, thus signifying the active role played by electrolyte. In this Review, the major developments in research in the field of DIBs are summarized with a major emphasis on computational approaches in this direction. The various computational methods for understanding and designing electrodes are discussed. The advancements in electrode and electrolyte design for efficient DIBs are highlighted. Further, the ways to investigate solid-electrolyte interphase formation through simulations to comprehend the role of various components are discussed. Finally, directions are given on which future computational research can be carried out to design futuristic DIBs to provide useful guidelines to the researchers to understand and design DIBs.