Fabrication of Li, Na and K electrolytes with doping elements for improved efficiency based on MOT and symmetry

Abstract

This work is focused on finding a more effecient electrolyte to enhance the lithium-ion battery's overall characteristics and performance under Molecular Ortbital Theory (MOT) approach. As lithium-based electrolytes are now widely employed in all battery-operated portable devices, their use must be done with caution owing to a number of issues, including their toxicity, limited ionic conductivity, explosiveness, corrosiveness and hydrolysability creating harmful gasses. Using computational tools, a solution for these kinds of issues has been evaluated. The core idea is to simulate and evaluate by changing molecular symmetries. The molecular descriptors used include non-covalent interactions, band structure, density of states, electrostatic potential and fukui indices. Following our findings, a soft molecule with a smaller energy gap will be more polarizable and capable of charge transfer, making it more chemically reactive and less non-corrosivity than lithium hexafluoroarsenate (LiAsF6) and lithium hexafluorophosphate (LiPF6). For comparison, we also examined the electronic properties of electrolytes using first-principles calculations based on the DFT in the material design software MedeA® computational environment and also carried out Band structure and DOS calculation, which indicate the significance of band gap of between 1.41 to 2.91 eV. Since, soft molecules lead to good conductivity, chemically reactive and electron transport. A relative study with sodium and potassium-based electrolytes was also performed.