Fig. 4: The up-to 12 Na+ ions redox chemistry mechanism for each TQBQ-COF repetitive unit. | Nature Communications

Fig. 4: The up-to 12 Na+ ions redox chemistry mechanism for each TQBQ-COF repetitive unit.

From: Nitrogen-rich covalent organic frameworks with multiple carbonyls for high-performance sodium batteries

Fig. 4

a Schematic diagram of two-step sodiation and desodiation process of the TQBQ-COF electrode obtained via the molecular electrostatic potential (MESP) method. The diameter of the TQBQ-COF unit by the DFT calculations is 11.4 Å, and the values inside the ring unit of the MESP figures indicate the ESP minima. b LUMO plot for per TQBQ-COF repetitive unit. c Mulliken charges of two Na atoms with different chemical environment and their adjacent N and O atoms in Na12TQBQ-COF.

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