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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Fluoride Electrolyte Discovery via Reactivity Guided Genetic Algorithms.

Vignesh Sathyaseelan1, Brett M Savoie2

  • 1Davidson School of Chemical Engineering, Purdue University, West Lafayette, Indiana 47906, United States.

The Journal of Physical Chemistry. B
|June 25, 2026
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Fluoride-ion batteries offer higher energy density but face solvent instability. New computational methods identified stable nitrogen-containing solvents, like pentafluoropyridine, advancing electrolyte design for better battery performance.

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Area of Science:

  • Electrochemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Fluoride-ion batteries (FIBs) are a promising next-generation energy storage technology due to their high theoretical energy density.
  • The practical application of FIBs is hindered by the instability of conventional organic electrolytes, which are susceptible to degradation by reactive fluoride ions.
  • Developing stable and effective electrolytes is crucial for realizing the potential of FIBs.

Purpose of the Study:

  • To computationally design and identify novel organic solvents with enhanced chemical stability and fluoride-ion solvation properties.
  • To overcome the limitations of current organic electrolytes used in fluoride-ion batteries.
  • To establish rational molecular design principles for future electrolyte development.

Main Methods:

  • An evolutionary computational framework was developed, integrating genetic algorithms, quantum chemistry-based stability screening, and machine-learned solvation models.
  • The framework was used to screen and optimize molecular structures for electrolyte applications.
  • Stability and solvation properties of candidate molecules were evaluated computationally.

Main Results:

  • Nitrogen-containing heteroaromatic rings were identified as optimal structural motifs for stable fluoride-ion battery electrolytes.
  • Pentafluoropyridine demonstrated exceptional chemical stability, exhibiting a 2.3-fold enhanced half-life compared to the benchmark solvent bis(2,2,2-trifluoroethyl) ether.
  • The study established design principles focusing on heteroatom-induced charge localization and resonance stabilization.

Conclusions:

  • The developed computational framework enables rational molecular engineering for electrolyte design, moving beyond empirical screening.
  • Pentafluoropyridine represents a highly stable organic solvent candidate for advanced fluoride-ion battery electrolytes.
  • These findings provide a pathway for developing robust electrolytes, crucial for the practical advancement of fluoride-ion battery technology.