Abstract
Herein, a single-atom catalyst (SAC) featuring Fe-N5 sites (FeNC) with optimized electronic structures was constructed and applied to activate peroxymonosulfate (PMS) for wastewater purification. The high-coordinated Fe-N5 sites was obtained by creating a high-nitrogen gas environment around fully exposed Fe atomic sites on chitosan surface during pyrolysis. The FeNC/PMS system demonstrated excellent decontamination capability, superior anti-pH interference ability, while also exceptional durability in a continuous-flow catalytic filtration reactor. Experiments and density functional theory calculations unveiled that Fe-N5 site was the active center. Meaningfully, neighboring carbonyl groups narrowed the gap between d-band center of Fe 3d and Fermi level, which increased the adsorption energy of PMS on Fe-N5 sites, thus lowering the energy barrier for singlet oxygen generation. This study brings a vivid electronic structure optimization strategy for enhancing the catalytic activity of Fe SAC as well as guiding the selection of desirable catalysts for wastewater purification by Fenton-like chemistry.
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