Triethylsulfonium-based ionic liquids enforce lithium salt electrolytes

Area of Science:

• Electrochemistry
• Materials Science
• Computational Chemistry

Background:

• Growing demand for efficient energy storage solutions.
• Sulfonium-based ionic liquids show promise as electrolytes for electrochemical double-layer capacitors and lithium batteries.
• Understanding local ionic structures is crucial for advancing electrolyte performance.

Purpose of the Study:

• To perform an in silico investigation of lithium-triethylsulfonium electrolytes.
• To correlate computational findings with experimental electrochemical data.
• To identify optimal electrolyte compositions for enhanced energy storage.

Main Methods:

• Computational analysis of potential energy surfaces.
• Investigation of ion-ionic coordination and electron density distributions.
• Calculation of structure properties and vibrational spectra.

Main Results:

• Lithium bis(trifluoromethylsulfonyl)imide in triethylsulfonium bis(trifluoromethylsulfonyl)imide exhibited the weakest cation-anion binding, leading to the fastest ionic transport.
• Lithium ions significantly influence anion coordination, while triethylsulfonium cations have a lesser impact.
• Computed cohesion energies correlate with experimental conductivity and viscosity trends.

Conclusions:

• The study identifies optimal electrolyte compositions for Li-based energy storage devices.
• Weak cation-anion interactions are key to achieving high ionic conductivity.
• Computational modeling provides valuable insights for designing advanced room-temperature ionic liquid electrolytes.