Recent advances in 2D anode materials for Na-ion batteries from a theoretical perspective

Na-ion batteries (SIBs) are a promising replacement for lithium-ion batteries (LIBs) for low-cost and large-scale energy storage systems in the forthcoming years after additional in-depth examination and investigation. A significant part of the development of innovative anode materials and their in-depth understanding has come through simulations. Ab initio simulations based on density functional theory (DFT) have been proven to be a reliable, efficient, and cost-effective way to design new anode materials for SIBs. As a result of the identification of graphene, researchers and scientists were influenced to create new two-dimensional (2D) materials. On account of their distinctive physical and chemical properties, the broad expanse of surface, innovative electronic features, and charging ability of 2D materials attract much attention. Many of these characteristics are significant prerequisites for using anodes in batteries. Herein, based on recent research progress, we have reviewed the structures and electrochemical properties of 2D materials as anode for Na-ion batteries from a theoretical perspective. The effective methodologies for high-performance anode materials are provided based on the substantial literature and theoretical studies. Added to that, we have also explored the various techniques such as heterostructure, doping, defect- and strain-engineering of 2D materials for the improvement of the performance of these materials as anodes for SIBs.