fig1

Figure 1. (A) Frontier molecular orbital energies of LiDFOB, LiBF₄, SL and FB, together with their molecular orbital diagrams. (B) DOS obtained from AIMD simulations of LiDFOB-LiBF₄/SL-FB. (C) Electrostatic potential diagrams of SL and FB. (D) AIMD simulation snapshots of LiDFOB-LiBF₄/SL-FB (brown: C atom, white: H atom, red: O atom, green: Li atom, yellow: S atom, silver: F atom and dark green: B atom). (E) Radial distribution functions of Li-O_DFOB, Li-F_BF4, Li-O_SL and Li-F_FB pairs calculated from AIMD simulation trajectories in LiDFOB-LiBF₄/SL-FB electrolyte. (F) Schematic diagram of reactions at LiDFOB-LiBF₄/SL-FB electrolyte/graphite interphase.