Fig. 2: Solvation structure and dynamics of the electrolytes. | Nature Communications

Fig. 2: Solvation structure and dynamics of the electrolytes.

From: A path towards high lithium-metal electrode coulombic efficiency based on electrolyte interaction motif descriptor

Fig. 2

a The average size of solvation clusters in electrolytes, which is defined as the average number of Li+ cations in the solvation cluster, and the error bar of size is defined as the difference between the maximum and minimum in the time-averaged values in MD simulation. b Li+-FSI− pair existence autocorrelation function of different electrolytes with a cut-off distance of 2.5 Å. c Raman spectra and peak deconvolution results. d Heatmap showing the proportion of corresponding solvation structure. e The intermolecular interaction matrix for LiFSI-2.5DME-3.0FB135 (upper left) and LiFSI-2.5TMOS-3.0FB135 (bottom right). The normalized probability density (P) of intermolecular connections varies from ~ 0 to 100 as coloring from purple to red. f radial distribution function for N (FSI−) versus H (FB135) or H (FB123) in various electrolytes. g 1H NMR spectra of LiFSI-2.5TMOS-3.0FB135 electrolyte and 2.5TMOS-3.0FB135 solvent, insets show the ball-and-stick model of molecules FB135 and TMOS. Color code: red: O atom, cyan: F atom, blue: Si atom, tan: C atom, white: H atom.

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