Fig. 2: Different ways to prevent coordination bonds from breaking. | npj Computational Materials

Fig. 2: Different ways to prevent coordination bonds from breaking.

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

Fig. 2

a Structure of Co-bpy and paddlewheel SBU. Reproduced with permission from Ref. 80 Copyright 2021 Wiley. b Schematic representation of the structures of cationic PFC-8 and neutral PFC-9. Reproduced with permission from Ref. 99 Copyright 2020 Wiley. c The upper line shows the mechanism of water absorption on dehydrated STAM-17-OEt. When water adsorbs onto the open metal site, energy is released and utilized to break the weak interactions between Cu and O. The bottom line illustrates the mechanism of coordination bonds breakdown in HKUST-1. During the Hydration, energy is released and used to break metal–carboxylate oxygen bonds in the paddlewheel. Reproduced with permission from ref. 103 Copyright 2018 Springer Nature.

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