Fig. 4: Clarification of the decomposition routes of F6−0. | Nature Communications

Fig. 4: Clarification of the decomposition routes of F6−0.

From: Screening of F-containing electrolyte additives and clarifying their decomposition routes for stable Li metal anodes

Fig. 4

a The average C−F bond energy in the F6−0 and F6L. b The LUMO and HOMO energy levels of F6 and F6L. c The energy diagram of the first two steps of F6−0 towards complete decomposition with their corresponding energy barriers for each reaction process. Insets show the charge density difference isosurfaces (±0.04 e/Å3) and Bader charge of C and F in C3−F for F6 and F6L, where the yellow and blue isosurfaces indicate the charge density increase and decrease, respectively. The green, brown, blue, red, and light blue balls represent Li, C, N, O, and F atoms, respectively. d The energy evolution of the entire decomposition process for F6−0 in F6 and F6L. Electrochemical in-situ FTIR spectra of Li||Cu half-cells using e F6 and f F6L at 0.1 mV s−1. Source data are provided as a Source Data file.

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