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<p>Pulsed field gradient NMR was applied to estimate the transport properties for ions in new low-temperature electrolytes based on a 1 <i>M</i> LiN(SO<sub>2</sub>CF<sub>3</sub>)<sub>2</sub> solution in mixtures of glymes (dimethyl ethers of ethylene glycol (G1), di- (G2), and tetraethylene glycol (G4)) and 1,3-dioxolane (DOL) of various compositions, as well as in a mixture of these solvents with polyethylene oxide (PEO) added (1 wt.%). The mobility of cations and anions, and the length of average jump distance for Li<sup>+</sup> were estimated. Quantum chemical simulations revealed compositions for the lithium cation solvate complexes in electrolytes based on mixed solvents. A lower activation energy for the Li<sup>+</sup> diffusion in comparison to the anion within the range from −70 to −30 °C was found for a 1 <i>M</i> LiN(SO<sub>2</sub>CF<sub>3</sub>)<sub>2</sub> solution in a DOL—G2—G1—G4 mixture with the molar ratio of 3: 3: 4: 1, whereas that within the range from −30 to +60 °C was for a solution of the same composition, but with PEO added (1 wt.%).</p>

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Ion transportation for lithium-conducting glyme electrolytes based on NMR and quantum chemical simulations

  • 期刊论文

  • 发表日期：

    2026年1月1日

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  • G. Z. Tulibaeva,
  • N. A. Slesarenko,
  • A. A. Slesarenko,
  • A. V. Chernyak,
  • A. F. Shestakov,
  • O. V. Yarmolenko

摘要

Pulsed field gradient NMR was applied to estimate the transport properties for ions in new low-temperature electrolytes based on a 1 M LiN(SO2CF3)2 solution in mixtures of glymes (dimethyl ethers of ethylene glycol (G1), di- (G2), and tetraethylene glycol (G4)) and 1,3-dioxolane (DOL) of various compositions, as well as in a mixture of these solvents with polyethylene oxide (PEO) added (1 wt.%). The mobility of cations and anions, and the length of average jump distance for Li+ were estimated. Quantum chemical simulations revealed compositions for the lithium cation solvate complexes in electrolytes based on mixed solvents. A lower activation energy for the Li+ diffusion in comparison to the anion within the range from −70 to −30 °C was found for a 1 M LiN(SO2CF3)2 solution in a DOL—G2—G1—G4 mixture with the molar ratio of 3: 3: 4: 1, whereas that within the range from −30 to +60 °C was for a solution of the same composition, but with PEO added (1 wt.%).