Fig. 3: Mechanistic investigation of axial ligand-induced catalytic pathway transitions. | Nature Communications

Fig. 3: Mechanistic investigation of axial ligand-induced catalytic pathway transitions.

From: Axially engineered single atoms in enzyme-mimic-binding pocket steering dehalogenation–polymerization pathways toward water pollutant upcycling

Fig. 3: Mechanistic investigation of axial ligand-induced catalytic pathway transitions.

a Schematic diagrams of the two different ETP paths. b Short-range ETP mechanism of oxidized pollutants in Fe-NCN/PMS system. c Three different galvanic model reactors. d Performance of TCP removal by Fe-SACs activated PMS in three model reactors. Experimental condition: [pollutant]0 = 0.1 mM, [PMS]0 = 0.5 mM, [catalyst coat] = 0.5 mg cm−2. Data are presented as mean values  ±  s.d. (n  =  2). e The adsorption configuration, adsorption energy of Fe-SACs/PMS and the d band center of catalyst before and after PMS adsorption. f pCOHP between the Fe atom and the O atom as PMS adsorption. Corresponding IpCOHP values are shown in the figures. g Spin states of Fe-CN (Fe-N4), Fe-NCN (Fe-N4+axial), Fe-CN/PMS, and Fe-NCN/PMS. h Pathways and corresponding thermodynamic change curves of 1O2 generation from PMS activated by Fe-SACs. The crystal structures in e and h are constructed with VESTA software62. Source data are provided as a Source data file.

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