ABSTRACT
In the last two decades, very much efforts have been made to develop next-generation energy storage devices, which could be implemented in electric vehicles. Therefore, in recent years, the development of cheap and sustainable electrochemical energy storage systems (e.g., lithium, sodium, and potassium, etc., ions batteries) is a hot topic for research. The alkali metals ion batteries, e.g., Li -ion battery, Na -ion battery, and K -ion battery, have been widely studied as the power sources for a wide range application from portable electronic devices to electric vehicles. However, due to having high capacity and long cycle life, Li -ion battery has been found as a suitable candidate for such purpose. Since this field is advancing rapidly and attracting an increasing number of researchers, therefore it is required to summaries the current progress in the development of electrode materials and electrolytes as well as key scientific challenges in Li -ion battery from a theoretical and computational point of view. First-principles density functional theory (DFT) and molecular dynamics based computational methodology usually considered for designing the electrode/electrolytes materials and further used to understand the chemical behavior. In this chapter, we have discussed the key aspect of Li -ion battery from a theoretical perspective, e.g., working principles of Li -ion batteries, cathode, and anode materials and electrolyte solution, as well as future research direction based on computational, predicted and designed electrode materials and electrolyte.
