A DFT study on sumanene, corannulene and nanosheet as the anodes in Li−ion Batteries

AbstractHerein, we studied interactions between the Li neutral atom and Li+ ion and three types of nanoparticles including sumanene (Sum), corannulene (Cor) and nanosheet to obtain the cell voltage (V) for Li−ion batteries, LIBs. Total energies, geometry optimizations, frontier molecular orbital (FMO) and density of states (DOS) analyses have been obtained using M06−2X level of theory and 6−31+G (d,p) basis set. DFT calculations clarified that the changes of energy adsorption between Li+ ion and nanoparticles, Ead, are in the order: Sheet > Sum−I > Cor > Cor−I > Sum. However, the Vcell for Sum is the highest. The changes in Vcell of LIBs are in the order: Sum > Sheet > Sum−i > Cor > Cor−i. This study theoretically indicates the possibilities of Li as anode in the battery field.