Fig. 5: Theoretical calculation both COFs and LEV degradation. | Nature Communications

Fig. 5: Theoretical calculation both COFs and LEV degradation.

From: Twistedly hydrophobic basis with suitable aromatic metrics in covalent organic networks govern micropollutant decontamination

Fig. 5

a, b Total density of states (TDOS) and partial density of states (PDOS) BTT-DAB-COF, and BTT-DATP-COF. c The favorite adsorption configurations of a LEV molecule adsorbed on BTT-DATP-COF. d–f The PDOS of adsorbed LEV molecules: BTT-DAP-COF, BTT-DADP-COF, and BTT-DATP-COF, the dash indicates the overlap areas of adsorbed molecule and COFs. g Distribution of dissociation potential energy of H2O2 on BTT-DATP-COF surface. h The favorite adsorption configuration of a LEV molecule adsorbed on BTT fragments. i, j The favorite adsorption configurations and the charge difference density of O2 and H2O2 molecule adsorbed on BTT-DATP-COF.

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