Fig. 5: DFT calculations and proposed schematic mechanism of TpBpy-NS. | Nature Communications

Fig. 5: DFT calculations and proposed schematic mechanism of TpBpy-NS.

From: Engineering β-ketoamine covalent organic frameworks for photocatalytic overall water splitting

Fig. 5

a UV–Vis absorption spectra of TpBpy-NS compared with TD-DFT calculated fragment. b The TD-DFT calculated electronic transition of TpBpy-NS. c The possible process of HER on Tp segment and OER via dual-site process on Bpy segment in TpBpy-NS. d The comparison of calculated Gibbs free energy change for C2d paths of OER for TpBD-NS, TpBpy-2-NS and TpBpy-NS at pH = 7.

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