ABSTRACT
Rechargeable lithium-ion batteries have been extensively used in consumer electronics, power supply of electric vehicles, and the application to grid energy storage. This chapter provides systematic first-principles calculations to investigate lithiation mechanisms of defective graphene with a different degree of structural disorders at different vacancy concentrations. It explains the importance of structural disorder by calculating the Li capacity of SW defects. Based on the determined Li capacity, the chapter investigates the effect arising from the interplay between vacancy and Stone–Wales (SW) defects. SW-type bond rotations enable the defective graphene to broaden its disordered region and might lead to higher Li capacity. The chapter suggests that the broadening of locally electron-deficient regions induced by nonhexagonal rings could lead to a stronger p-type doping effect. The electronic structures of graphene with various types of defects account for the enhanced Li capacity owing to the effective p-type doping induced by the increased amount of states just above Fermi level.
