Fig. 3: Electrolyte properties and coordination chemistry. | Nature Communications

Fig. 3: Electrolyte properties and coordination chemistry.

From: Difluoroester solvent toward fast-rate anion-intercalation lithium metal batteries under extreme conditions

Fig. 3

a LUMO and HOMO energy values of the EA, DFEA, and TFEA solvent molecules. The molecular structures and corresponding visual LUMO and HOMO geometry structures are shown in the insets. Gray, white, red, and green balls represent carbon, hydrogen, oxygen, and fluorine atoms, respectively. b LSV curves of the electrolytes at a scan rate of 5 mV s−1, employing a Pt foil as the working electrode and Li foil as the counter and reference electrodes. c Solvation energy (ΔGsol) values of electrolytes based on TFEA and DFEA solvents, and binding energies of PF6− anion with TFEA and DFEA molecules. d Raman spectra of TFEA and DFEA-based electrolytes. e Li+ and (f) PF6− RDF obtained from MD simulations of TFEA and DFEA-based electrolytes. Solid lines represent g(r) while dashed lines represent coordination number.

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