A Computational Study on the Some Small Graphene-Like Nanostructures as the Anodes in Na−Ion Batteries

Abstract

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 Vcell for SM was obtained the highest value. The Vcell 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.