Fig. 6: Theoretical calculations of PMS activation. | Nature Communications

Fig. 6: Theoretical calculations of PMS activation.

From: Dynamic electronic modulation of single-atom Fe sites with p-block metal coordination enables highly selective generation of FeIV = O in Fenton-like reactions

Fig. 6: Theoretical calculations of PMS activation.

a Adsorption energies of PMS on Fe–N–C, FeMn–N–C, and FeBi–N–C. b d-band center of Fe–N–C, FeMn–N–C, and FeBi–N–C before and after PMS adsorption. c Charge density difference plots of PMS adsorption on Fe–N–C, FeMn–N–C, and FeBi–N–C. d Projected density of state (PDOS) plots of FeBi–N–C before and after PMS adsorption and corresponding theoretical magnetic moments. e Free energy profiles of PMS activation on FeMn–N–C and FeBi–N–C for FeIV = O generation.

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