Simultaneous organic pollutant degradation and hydrogen peroxide production by molecular-engineered carbon nitride

A novel photocatalytic system was developed for the simultaneous degradation of organic contaminant and generation of H2O2 based on molecular-engineered carbon nitride (AQ-CNx). The AQ-CNx was synthesized by simultaneously introducing N defects and anthraquinone-2-carboxylic acid. Synergistically, the AQ-CNx exhibited a H2O2 production rate of 36.41 mM h−1 g−1, which is 7.87 times as that of CN. More importantly, atenolol (ATL) can promote H2O2 production, which in turn increases ATL degradation. Density functional theory (DFT) calculations demonstrate that N defects provide more sites for O2 adsorption and AQ acts as an electron-acceptor to facilitate the separation of photogenerated electrons and holes. Independent gradient model based on Hirshfeld partition (IGMH) analysis shows that van der Waals interaction between AQ-CNx and ATL enhances the degradation efficiency. This work provides a new idea for the effective degradation of pollutants and simultaneous generation of H2O2.