Fig. 5: Depicting the roles of the d-band center in oxidant and pollutant bindings. | Nature Communications

Fig. 5: Depicting the roles of the d-band center in oxidant and pollutant bindings.

From: Tailoring d-band center of high-valent metal-oxo species for pollutant removal via complete polymerization

Fig. 5

a The PT ratios and Mn of the elution products in the four TM-SA/PN-g-C3N4/PMS systems. Reaction conditions in a [PMS] = 1.0 mM, [PhOH] = 0.5 mM, [Cat.] = 1.0 g L−1, initial pH = 7.0, and T = 25 ± 2 °C. b Schematic diagram of phenoxyl radicals formation. PDOS of TM (Cu, Ni, Co, and Fe) 3d in TM-SA/PN-g-C3N4 systems of (c) step 1 and (d) step 2. e The relationship between the d-band center and the adsorption energy of PMS. f The PDOS of O 2p and TM (Fe and Co) 3d states on TM(IV)=O structure, and the integrated overlapping area is labeled in the top left. g The identification of surface Fe-PMS* species (marked in red shade) by the Raman spectra. h Charge density difference and corresponding theoretical adsorption energy (∆Eads) for PMS adsorption in the axial direction, in which light green and yellow areas indicate electron accumulation and depletion regions, respectively (isosurface = 0.03 e bohr−3). Source data are provided as a Source Data file.

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