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

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 optimizat...

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Bibliographic Details
Published in:	Iranian journal of chemistry & chemical engineering Vol. 40; no. 3; pp. 691 - 703
Main Authors:	Fatemeh Mohammad Alipour, Mirzaagha Babazadeh, Esmail Vessally, Akram Hosseinian, Parvaneh Delir Kheirollahi Nezhad
Format:	Journal Article
Language:	English
Published:	Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR 01-06-2021
Subjects:	corannulene, nanosheet, anodes in na−ion batteries, dft study sumanene
Online Access:	Get full text
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Summary:	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.
ISSN:	1021-9986 1021-9986
DOI:	10.30492/ijcce.2020.122123.3987