Fig. 5: Theoretical calculations of PTCDI-G in three electrolytes and their corresponding calculated theoretical voltage. | Nature Communications

Fig. 5: Theoretical calculations of PTCDI-G in three electrolytes and their corresponding calculated theoretical voltage.

From: Manipulating anion intercalation enables a high-voltage aqueous dual ion battery

Fig. 5

a The edge plane adsorption energy comparison for BF4−, Otf−, and TFSI−; (b) Intercalation energy of BF4−, Otf−, and TFSI− embedded into graphite for Stage 1 to Stage 3; (c) The diffusion energy barrier of BF4−, Otf−, and TFSI− in graphite matrix; (d) The calculated theoretical voltage and experimental voltages of PTCDI-G with NaBF4 electrolyte; (e) The calculated theoretical voltage and experimental voltages of PTCDI-G with NaOtf electrolyte; (f) The calculated theoretical voltage and experimental voltages of PTCDI-G with NaTFSI electrolyte. The marks of 0, 1, 2, 3 in (d–f) represent the calculated voltages of Stage 0 to Stage 3 matching with the first sodium extraction of PTCDI, respectively; the marks of 1’, 2’, 3’ represent the calculated voltages of Stage 1 to Stage 3 matching with the second sodium extraction of PTCDI, respectively.

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