Theoretical Investigations of Layered Anode Materials

Two-dimensional (2D) materials have recently gained much interest as anode materials for lithium ion batteries (LIBs) due to their interesting properties of high surface-to-volume ratio, many adsorption sites, short diffusion paths, fascinating electronic properties and high storage capacity. Despite the diversity of synthesis methods for preparation of 2D materials running from top-down to bottom-up techniques, the experimental investigations of 2D materials in energy storage systems is still in the beginning stage owing to the problems of complicated fabrication process, large scale production and sometime very high cost. First-principles approaches are among the best alternative options in this case since they can significantly reduce the time and cost of the design process while still delivering reliable results in comparison to the experimental measurement. For this regard, in this chapter, we reviewed the theoretical formalism used for calculating important parameters of anode materials such as the electronic and mechanical properties, the adsorption and activation energies, voltage profile and theoretical capacity storage. We discussed also the powerful of density functional theory (DFT) in predicting and designing new 2D materials with high electrochemical performance. After, we reviewed the applicability of Graphene, Phosphorene, Silicene, Germanene, Stanene, Arsenene, Antimonene, h-BX (X=N, P, As, Sb) monolayers and Metal transition dichalcogenides as anode materials for LIBs. Finally, through the discussion, we investigate the external and internal effects on the performance of these materials as anodes for LIBs. Among these effects, we listed structural defects, doping with forging atoms, application of external stain and the chemical composition of the above mentioned materials. Furthermore, the challenges regarding the applicability of these materials in LIBs are also provided.