Molecular dynamics and density functional theory reveal solvent degradation effects on thermal runaway in LiFePO4 battery electrolytes.
Temperature increase has a dual effect on the migration behavior of ions. Solvent degradation, influenced by the molecular structure, PF 5 catalysis, and bond dissociation, exhibits a “rise-fall-rise” characteristic in its rate.
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Huang et al. (2025) studied this question.
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