Fig. 8: DFT calculations analysis. | Nature Communications

Fig. 8: DFT calculations analysis.

From: Installation of synergistic binding sites onto porous organic polymers for efficient removal of perfluorooctanoic acid

Fig. 8

Map of functionalized PAF-1 with both positively charged sites and hydrophobic sites interacting with PFOA molecules by DFT calculations. a Optimized molecular structure of PAF-1-NDMP. b Electrostatic potential map of PAF-1-NDMP. c Optimized molecular structure of PAF-1-NDMB. d Electrostatic potential map of PAF-1-NDMB. e Optimized molecular structure of PAF-1-NDMH. f Electrostatic potential map of PAF-1-NDMH.

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