Fig. 4: Electronic structures and reaction pathways of FeN4−C and D−FeN4−C by inducing intrinsic carbon defects. | Nature Communications

Fig. 4: Electronic structures and reaction pathways of FeN4−C and D−FeN4−C by inducing intrinsic carbon defects.

From: Long-range interactions driving neighboring Fe–N4 sites in Fenton-like reactions for sustainable water decontamination

Fig. 4

a PMS adsorption energy on different sites. b Projected DOS of Fe 3d in FeN4−C and D−FeN4−C, Ef is at 0 eV. c Fe 3d projected DOS of FeN4−C and D−FeN4−C after adsorbing PMS, Ef is at 0 eV. d Correlation among the oxidation capacity, coupling strength to PMS, d-band structure and the effective magnetic moment (μeff) of FeN4−C and D−FeN4−C. e Charge density (rouge and green represent the dissipation and aggregation of electrons, respectively) and the S−O bond length (lS−O) in PMS adsorption configurations on FeN4−C and D−FeN4−C. f Reaction pathways and the energy profile diagram of PMS dissociation and FeN4=O generation on FeN4−C and D−FeN4−C (inset: corresponding intermediate structures). Source data are provided as a Source Data file.

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