From Theory to Experiment: Reviewing the Role of Graphene in Li-Ion Batteries Through Density Functional Theory.

Rechargeable Lithium-ion batteries (LIBs) have experienced swift advancement and widespread commercialization in electronic devices and electric vehicles, driven by their exceptional efficiency, energy capacity, and elevated power density. However, to promote sustainable energy development there is a dire need to further extend the search for developing and optimizing the existing anode active energy storage materials. This has steered research towards carbon-based anode materials, particularly graphene, to promote and develop sustainable and efficient LIB technology that can drive the next wave of industrial innovation. In this regard, density functional theory (DFT) computations are considered a powerful tool to elucidate chemical and physical properties at an atomistic scale and serve as a transformative framework, catalyzing the discovery of novel high-performance anode materials for LIBs. This review highlights the computational progress in graphene and graphene composites to design better graphene-based anode materials for LIBs.