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

Document Type : Research Article

Authors

1 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN

2 Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN

3 School of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563 Tehran, I.R. IRAN

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 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.

Keywords

Main Subjects

References

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Iranian Journal of Chemistry and Chemical Engineering
Volume 40, Issue 3 - Serial Number 107
May and June 2021
Pages 691-703

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