Fig. 3: LUMO energy levels of solvent and additives and Gibbs free energies for the reduction of additives and the polymerization of additives. | Nature Communications

Fig. 3: LUMO energy levels of solvent and additives and Gibbs free energies for the reduction of additives and the polymerization of additives.

From: Replacing conventional battery electrolyte additives with dioxolone derivatives for high-energy-density lithium-ion batteries

Fig. 3

a LUMO energy levels of EC, VC, DMVC-OCF3, and DMVC-OTMS. Note that the isovalue of the orbital is 0.02 e/Å3. b–d Reaction paths for the decomposition of DMVC-OCF3 by one-electron reduction (b), decomposition of the OCF3 anion (c), and polymerization by the DMVC radical with VC, DMVC-OCF3, and DMVC-OTMS (d). Note that the relative Gibbs free energies (ΔG) are calculated at 1 atm and 298 K. The ΔΔGrxn in colored boxes indicates the difference in ΔGs between the product and reactant of trimerization, which represents the heat of reaction in the trimerization reactions of the DMVC radical + VC dimer with VC, DMVC-OCF3, or DMVC-OTMS. For the molecular structures in colored boxes, the hydrogen atoms are omitted for clarity.

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