▎ 摘　　要

In this work, the interactions between the Na neutral atom and Na+ ion and three nanostructures such as sumanene (SM), corannulene (CN), and nanosheet were investigated. The main goal of this work is to calculate the cell voltage (V) for Na-ion batteries, NIBs. The total energies, geometry optimizations, and density of states (DOS) diagrams were studied by using M06-2X level and 6-31+G(d,p) basis set. The DFT calculations indicated that the energy adsorption between Na+ ion and nanostructures, Ead, were increased in the order: SM-i > Sheet > CN-i > CN > SM. Nevertheless, the V-cell for SM has obtained the highest value. The V-cell of NABs are increased in the order: SM > CN > Sheet > SM-i > CN-i. This research theoretically described the possible uses of the mentioned nanostructures as anode the anodes in Na-ion Batteries.