Tuning electronic structure of metal-free dual-site catalyst enables exclusive singlet oxygen production and in-situ utilization

Abstract Developing eco-friendly catalysts for effective water purification with minimal oxidant use is imperative. Herein, we present a metal-free and nitrogen/fluorine dual-site catalyst, enhancing the selectivity and utilization of singlet oxygen ( 1 O 2 ) for water decontamination. Advanced theoretical simulations reveal that synergistic fluorine-nitrogen interactions modulate electron distribution and polarization, creating asymmetric surface electron configurations and electron-deficient nitrogen vacancies. These properties trigger the selective generation of 1 O 2 from peroxymonosulfate (PMS) and improve the utilization of neighboring reactive oxygen species, facilitated by contaminant enrichment at the…

• NN
  National Natural Science Foundation of China

  Awards: 22076036, 52027815, 2021ZD0303303, 52192684, 51821006, 52027815, 22025304, 22076036, 22203082, 52192684, 51821006, 22203082, 12227901
• UO
  University of Science and Technology of China

  Award: 2021ZD0303303
• NS
  National Synchrotron Radiation Laboratory
• NS
  Natural Science Foundation of Anhui Province

  Award: 2308085J23