A Computational Study on the Some Small Graphene-Like Nanostructures as the Anodes in Na−Ion Batteries
نویسندگان
1 School of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563 Tehran, I.R. IRAN
2 Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
3 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
4 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
5 Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
doi
10.30492/ijcce.2020.122123.3987چکیده
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 has 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.
