Construction of catalytic ozonation synergistic photo-self-Fenton system and analysis of synergistic catalysis and reaction mechanism activated by modified carbon nitride

This study developed multifunctional Cl, S doped carbon nitride nanotube composite molybdenum disulfide with S vacancy (CNCl/S/MoS2v) for catalytic ozonation synergistic photo-self-Fenton (COPSF) reactions. Through characterization, DFT simulation and machine learning (ML) methods, we reveal the functions and mechanisms of heteroatom dopants, defect sites, and built-in electric fields on promoting photogenerated charge carrier migration, transfer, as well as optimizing local/global properties for spontaneously promoted photocatalysis and heterogeneous ozone activation. As a result, CNCl/S/MoS2v-COPSF system exhibited greatly enhanced synergistic activity compared with individual systems with a synergistic factor of 1.35. The oxidation synergy stems from the collaborations of photo-induced production H2O2, heterogeneous activation of O3, as well as their interplays to evolve more reactive species such as *O, •OH, O2•–. Thus, this work provides mechanistic insights into the coupled advanced oxidation systems with to boost the pollutant degradation kinetics.