Title of article :
A Computational Study on the Some Small Graphene-Like Nanostructures as the Anodes in Na−Ion Batteries
Author/Authors :
Mohammad Alipour ، Fatemeh Department of Chemistry - Islamic Azad University, Tabriz Branch , Babazadeh ، Mirzaagha Department of Chemistry - Islamic Azad University, Tabriz Branch , Vessally ، Esmail Department of Chemistry - Payame Noor University , Hosseinian ، Akram School of Engineering Science, College of Engineering - University of Tehran , Delir Kheirollahi Nezhad ، Parvaneh Department of Chemistry - Payame Noor University
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 :
Sumanene , Corannulene, Nanosheet, Anodes in Na−ion Batteries, DFT study
Journal title :
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)
Journal title :
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)
