Fig. 7: DFT calculation for degradation of phenol by Fenton-like reaction. | Nature Communications

Fig. 7: DFT calculation for degradation of phenol by Fenton-like reaction.

From: Self-carbon-thermal-reduction strategy for boosting the Fenton-like activity of single Fe-N4 sites by carbon-defect engineering

Fig. 7

a The optimized structures of pristine Fe-N4 site and three defective Fe-N4 sites with a carbon-atom vacancy on N-doped carbon substrate. b The top view and side view of the optimized structure of ZnO@Fe-N4/N-doped graphene hetero-structure for synthesis of Fe-N4/Cv-1 after C-O bonding. c The comparison of energy changes for C-O bonding of ZnO@graphene, ZnO@Fe-N4/N-doped graphene hetero-structures. d The catalytic pathways for degradation of phenol catalyzed by different Fe-N4 sites/N-doped carbon and corresponding energy changes. e The corresponding optimized structures of S1, S2, S3, and S4.

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