Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations

Abstract Rechargeable lithium-ion batteries (LIBs) have been serving as one the most critical components of fast growing technologies, such as the mobile electronic and electrified vehicles. Although during the last decade the performance and efficiency of LIBs have improved but they still show few drawbacks, like: high costs of lithium, overheating concerns, moderate storage capacities of electrode materials, low diffusion rates, dendrites growth and capacity fading and aging issues. In response to limited sources and expensiveness of lithium, other metal-ion technologies like sodium, potassium, calcium and magnesium have been explored as potential candidates. After the graphene substantial successes in various fields, extensive experimental and theoretical investigations have been devoted to explore the application prospects of various two-dimensional (2D) materials as new candidates for the design of more efficient rechargeable batteries. In this regard the performances of different nanosheets as anode's active materials have been studied extensively via employing the density functional theory simulations. In this comprehensive review, our objective is to summarize conducted theoretical studies in the literature on the application of various 2D materials as anodes in metal-ion batteries, and then subsequently rank their performances according to their storage capacities and diffusion energy barriers. This work provides a theoretically driven vision about the application prospects of different classes of 2D material for the design of anode materials in the next generation rechargeable metal-ion battery devices.