Degradation of benzophenone-4 by peroxymonosulfate activated with microwave synthesized well-distributed CuBi2O4 microspheres: Theoretical calculation of degradation mechanism

Well-distributed CuBi2O4 microspheres prepared by microwave-assisted co-precipitation method and subsequent calcination treatment were used to activate peroxymonosulfate (PMS) for benzophenone-4 (BP-4) degradation. Uniformly distributed active sites, hydroxyl groups, and the cycle of Cu(I)/Cu(II) on the surface of CuBi2O4 microspheres effectively facilitated PMS activation to generate SO4 center dot-, (OH)-O-center dot and O-1(2), but O-1(2) was not the dominant reactive oxygen species. The degradation mechanism of BP-4 was proposed through theoretical calculations and intermediates identification that the first and dominant step of BP-4 oxidation with SO4 center dot-/(OH)-O-center dot is radical addition reaction rather than single electron transfer. It breaks through previous reports that reaction between SO4 center dot- and electron-rich aromatic organics is mainly via single electron transfer. Ecotoxicity assessment by ECOSAR program indicated that the presence of Cl- did not increase the toxicity of intermediates because generated chlorinated intermediates are hydrophilic.

Automated summary

This study found that well-distributed CuBi2O4 microspheres with active sites and hydroxyl groups on the surface can effectively activate PMS to degrade BP-4. The degradation mechanism of BP-4 was proposed through theoretical calculations and intermediates identification, showing that radical addition reaction is the main pathway for BP-4 oxidation.