Fig. 4: Na+ transport mechanism of COF-NaTFSI. | Nature Communications

Fig. 4: Na+ transport mechanism of COF-NaTFSI.

From: Bioinspired design of Na-ion conduction channels in covalent organic frameworks for quasi-solid-state sodium batteries

Fig. 4

a Distribution modes of Na+ and TFSI− in TPBD, TPDBD, and TPDBD-CNa (the purple and red spheres and cyan ovals denote sodium, oxygen, and TFSI−, respectively, and the cyan sticks denote the covalent organic framework). b Schematic of the MD simulations of TPDBD-CNa-NaTFSI (the white, blue, cyan, pink, yellow, purple, and red spheres denote hydrogen, nitrogen, carbon, fluorine, sulfur, sodium, and oxygen, respectively). Na+ density mappings (the red regions indicate the highest probability of Na+) of TPBD-NaTFSI (c), TPDBD-NaTFSI (d), and TPDBD-CNa-NaTFSI (e). f Na+ velocities at the edge and center of the TPDBD channel. g MSD results of Na+ over time in three kinds of COFs. h Interaction energy between –COOH/–COO− groups and Na+ in TPDBD.

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