fig1

Figure 1. (A) Calculated HOMO and LUMO energy levels of the main electrolyte components. (B and C) MD simulation snapshots of Li⁺ solvation structures. RDFs of (D) LiPF₆ + EC/DMC and (E) LiDFOB + DMS/HFE/FEC electrolytes. (F) Coordination numbers of LiDFOB + DMS/HFE/FEC and LiPF₆ + EC/DMC electrolytes. (G) The percentages of SSIPs, CIPs, and AGGs. (H) Raman spectra of both electrolytes at different temperatures. (I) Ionic conductivity as a function of temperature. (J-L) B 1s, Li 1s and O 1s XPS spectra of vacuum-treated electrolyte-derived residue films prepared from the two formulations.