Enhanced lithiation in defective graphene

We performed first-principle calculations based on density functional theory (DFT) to investigate adsorption of lithium (Li) on graphene with divacancy and Stone-Wales defects. Our results confirm that lithiation is not possible in pristine graphene. However, enhanced Li adsorption is observed on defective graphene because of the increased charge transfer between adatom and underlying defective sheet. Because of increased adsorption, the specific capacity is also increased with the increase in defect densities. For the maximum possible divacancy defect density, Li storage capacities of up to 1675 mAh/g can be achieved. While for Stone-Wales defects, we find that a maximum capacity of up to 1100 mAh/g is possible. Our results provide deeper understanding of Li-defect interactions and will help to create better high-capacity anode materials for Li-ion batteries.