Computational Analysis of Nanostructures for Li-Ion Batteries

Due to the energy crisis, the focus on the study of new materials has increased vastly. For the increasing demand of renewable energy, there are different ways suggested to attain that, which include the rechargeable batteries and the need to achieve them at smaller costs and for longtime use. Lithium ion batteries have gained a lot of attention for that specific reason. Along with the experiments, the easier way to understand and increase the efficiency of these materials for LIBs is to study them through simulations and theoretically. Density functional theory (DFT)-based study gives us an insight into the internal workings of the compounds used in lithium ion batteries (LIBs). In this chapter, an analysis of different structures is presented for use in LIBs, which mainly includes carbon nanostructures or nanotubes as well as 2D material graphene. The various ways in which the carbon-based structure is enhanced include doping into the structure, heterostructure of graphene with other 2D materials, and adsorption of atoms like Si onto the surface. The adsorption of Li on these various structures and the varying binding energies and capacity with the changing structure along with the understanding at atomic and nanoscale are mentioned.