Fig. 4: Charge storage mechanisms of MOF-based batteries. | npj Computational Materials

Fig. 4: Charge storage mechanisms of MOF-based batteries.

From: Identifying MOFs for electrochemical energy storage via density functional theory and machine learning

Fig. 4

a Schematic diagram of the insertion and removal processes of Na+ in the (CuO4) units. Reproduced with permission from ref. 130 Copyright 2024 Wiley. b The binding sites of Li+ on Cu-HATN and the distribution electrostatic potential surfaces of Cu-HATN, Cu-HATN+12Li, Cu-HATN+36Li, and Cu-HATN+48Li. Reproduced with permission from ref. 129 Copyright 2023 Wiley. c DFT calculations on two possible distributions of sql-Cu-TBA-MOF with 4 K+ during redox reaction and the corresponding binding energies. Reproduced with permission from ref. 132 Copyright 2024 Wiley. d DFT calculations on three possible distributions of kgm-Cu-TBA-MOF with 6 K+ during redox reaction and the corresponding binding energies. Reproduced with permission from ref. 132 Copyright 2024 Wiley.

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