Fig. 3: Theoretical and experimental studies of Li+ solvation structures.
From: Rational electrolyte solvent screening for high-energy lithium metal batteries at low temperatures
Distributions of primary solvation sheath compositions of a 2 M LiFSI/PM, b 2 M LiFSI/BM, c 2 M LiFSI/TFPM, and d 2 M LiFSI/TFBM electrolytes based on MD simulations. Radial distribution functions (RDFs) calculated from MD simulations of e 2 M LiFSI/PM, f 2 M LiFSI/BM, g 2 M LiFSI/TFPM, and h 2 M LiFSI/TFBM electrolytes. i FSI−/solvent ratio in the first solvation sheath (within 3 Å from Li+) of electrolytes. j Raman spectra of the 2 M LiFSI electrolytes and their solvents. k Average de-solvation energy (Avg. ΔEdsv) of different electrolytes. Source data are provided as a Source Data file.
