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Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS

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Abstract

To maximize the solvent solubility and charge density of future battery systems, LiPF6 might serve as a reference standard for screening and similar analysis. This work is focused on finding a more effective electrolyte to enhance the lithium-ion battery's overall characteristics and performance such as including their toxicity, ionic conductivity, explosiveness, corrosion inhibitor, electrochemical stability and low electrolyte oxidation. 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 and the molecular descriptors used include non-covalent interactions, band structure, density of states, electrostatic potential, Fukui indices and others. A comparative study with other derivatives has also been carried out for comparison.

Graphical Abstract

Electrolytes evaluated model as ‘LiMF6, NaMF6 and KMF6’ where ‘M’ is N, P, As, Sb, Bi, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr with LiM1-29F6, NaM1-29F6, KM1-29F6

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  1. Department of Chemistry, Islamiah College (Autonomous), Vaniyambadi, Tamilnadu, India

    Attar Kubaib & Predhanekar Mohamed Imran

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  1. Attar Kubaib
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Correspondence to Predhanekar Mohamed Imran.

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Kubaib, A., Imran, P.M. Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS. J Mater Sci 58, 4005–4019 (2023). https://doi.org/10.1007/s10853-023-08265-1

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