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Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular

Majid Rezaei1, Sung Sakong1, Axel Groß1,2

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ACS Applied Materials & Interfaces
|June 11, 2024
PubMed
Summary

This study explores sodium triflate water-in-salt electrolytes for sodium-ion batteries using molecular dynamics. Promising properties were found, but potential stability challenges require further research for commercialization.

Keywords:
first-principles calculationsmachine learningmolecular dynamicspolarizable force fieldsodium-ion batterywater-in-salt electrolyte

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Water-in-salt (WiS) electrolytes offer safety and cost benefits for energy storage.
  • Commercialization of WiS electrolytes requires further research and development.

Purpose of the Study:

  • To investigate the properties of sodium triflate WiS electrolytes for sodium-ion batteries.
  • To develop and apply a computational workflow for electrolyte property prediction.

Main Methods:

  • First-principles-based molecular dynamics (MD) simulations.
  • Machine learning (ML) potential derived from ab initio MD.
  • Optimization of a classical force field for broad applicability.

Main Results:

  • Identified promising properties of sodium triflate as a WiS electrolyte.
  • Highlighted potential stability challenges for battery applications.
  • Validated a hybrid ML-classical force field approach for electrolyte simulations.

Conclusions:

  • Sodium triflate shows potential for WiS electrolytes in Na-ion batteries.
  • Further optimization is needed to address stability concerns.
  • The developed computational workflow aids in designing advanced electrolytes.