Application of C60, C72 and carbon nanotubes as anode for lithium-ion batteries: A DFT study

The application of C60, C72, CNT (8, 0) and CNT (10, 0) as anode materials for Lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of CNT (8, 0) and CNT (10, 0) were higher than C60 and C72 ca 0.327 V and 6.52 kcal/mol, respectively. The NH2 functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of Lithium-ion batteries were investigated. Results show that, NH2 functionalization of studied nanostructures increase the average values of voltage cell and adsorption energy ca 0.197 V and 8.20 kcal/mol, respectively. Obtained results propose that NH2 functionalized C72 and CNT (10, 0) have larger Vcell and Ead values and therefore these nanostructures have higher potential as anode material for Lithium-ion battery.