Carbon Allotropes as Anode Material for Lithium‐Ion Batteries

Abstract Anode materials that exhibit high energy density, high power density, long life cycle, and better safety profile for lithium‐ion batteries are necessary for the development of electric vehicles. Computational and experimental studies to describe the relevant aspects of carbon allotropes as anode materials are discussed, toward the significant improvement of specific power and energy capacity. The role of types of carbon ring and mixed hybridization (sp, sp², and sp³) in carbon‐based anode materials for Li storage explored. An overview is provided on the procedures used to analyze the storage properties of anode materials using first‐principles theoretical methods such as intercalation energy, volume expansion, and open circuit voltage. Finally, the progress, importance, design, and the challenges of carbon‐based anode materials are comprehensively discussed.