Computational design of two-dimensional materials as Li-ion battery anode

Graphite has been widely used as Li-ion battery (LIB) anode in the past decades. However, its poor Li storage performance significantly limits the rate performance and energy density of LIBs. To pursue the rising demand for high-performance LIBs, a series of advanced anode materials have been studied to address this “graphite crisis”. The emerging two-dimensional (2D) materials with impressive Li storage and Li transportation capability have promising potential to solve this issue. Accompany the experimental research on 2D anode materials (2DAM) for LIB, it's noteworthy that a significant number of theoretical studies have been reported, remarkably helping in understanding and guiding of experimental study. This review focus on the prediction and exploration of 2DAM, outline the methodology for computational study of 2DAM through first principle calculation, discuss currently focused various 2DAM and their possible synthesis method, and provide the guidance for further experimental and theoretical research.