A DFT study on Sumanene, Corannulene and Nanosheet as the Anodes in Li−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

10.30492/ijcce.2020.106867.3568

Abstract

Herein, we studied interactions between the Li neutral atom and Li+ ion and three types of nanoparticles including sumanene (Sum), corannulene (Cor), and nanosheet to obtain the cell voltage (V) for Li−ion batteries (LIBs). Total energies, geometry optimizations, Frontier Molecular Orbital (FMO), and Density of States (DOS) analyses have been obtained using M06−2X level of theory and 6−31+G (d,p) basis set. DFT calculations clarified that the changes of energy adsorption between Li+ ion and nanoparticles, Ead,are in the order: Sheet > Sum−I > Cor > Cor−I > Sum. However, the Vcell for Sum is the highest. The changes in Vcell of Li−ion batteries (LIBs) are in the order: Sum > Sheet > Sum−i > Cor > Cor−i.This study theoretically indicates the possibility of Li as the anode in the battery field.

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