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Investigating Molecular Interactions through Computational Modeling, Thermodynamic Analysis, and Acoustic Measurements of LiOTf in Aqueous TEGDME and DME Solutions at Different Temperatures

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide This study investigates solute–solvent interactions in ternary systems consisting of lithium trifluoromethanesulfonate (LiOTf) as the solute and tetraethylene glycol dimethyl ether (TEGDME) and 1,2-dimethoxyethane (DME) as solvents over a range of temperatures (293.15–313.15 K). A multidisciplinary approach involving computational modeling, thermodynamic analysis, and acoustic measurements was used to elucidate molecular-level dynamics. The positive V ϕ 0 values in the thermodynamic analysis revealed the prevalence of solute–solvent interactions in the investigated ternary (LiOTf + H 2 O + DME/TEGDME) solutions. Hepler’s constant was determined to predict the structure maker/breaker behavior. Cyclic voltammetry analysis showed that TEGDME offers a higher electrochemical window (EW) of 1.36 V in 0.01 TEGDME and 1.40 V in 0.05 TEGDME compared with that of 1.25 V in 0.01 DME and 1.38 V in 0.05 DME, yielding favorable and comparable working EWs. DFT calculations using the B3LYP functional and 6-311++G(d,p) basis set provided insights into the electron-donating and -accepting properties of the molecules, showing higher reactivity for LiOTf. These findings present novel insights into ternary electrolyte systems, which hold the potential for applications in energy storage technologies.

Source: ACS Omega

DOI: 10.1021/acsomega.4c07709