Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS
Source abstract
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. 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
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Inorganic and Organometallic Chemistry · Thermal and Kinetic Analysis · Machine Learning in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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