Journal
ENVIRONMENTAL SCIENCE & TECHNOLOGY
Volume 56, Issue 12, Pages 8784-8795Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.est.2c00464
Keywords
advanced oxidation process; molecular structure; dominant ROS; degradation efficiencies; wastewater treatment
Categories
Funding
- National Natural Science Foundation of China [52070133, 52170088, 51908530, 51808468]
- China Postdoctoral Science Foundation [2021M690844]
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This study investigates the effects of molecular structure on the degradation efficiencies and dominant reactive oxygen species in advanced oxidation processes. The findings provide insights for improving the practical application of wastewater treatment.
In this study, the previously overlooked effects of contaminants' molecular structure on their degradation efficiencies and dominant reactive oxygen species (ROS) in advanced oxidation processes (AOPs) are investigated with a peroxymonosulfate (PMS) activation system selected as the typical AOP system. Averagely, degradation efficiencies of 19 contaminants are discrepant in the CoCaAl-LDO/PMS system with production of SO4 center dot-, (OH)-O-center dot, and O-1(2). Density functional theory calculations indicated that compounds with high E-HOMO, low-energy gap (Delta E = E-LUMO - E-HOMO), and low vertical ionization potential are more vulnerable to be attacked. Further analysis disclosed that the dominant ROS was the same one when treating similar types of contaminants, namely SO4 center dot-, O-1(2), O-1(2), and (OH)-O-center dot for the degradation of CBZ-like compounds, SAs, bisphenol, and triazine compounds, respectively. This phenomenon may be caused by the contaminants' structures especially the commonly shared or basic parent structures which can affect their effective reaction time and second-order rate constants with ROS, thus influencing the contribution of each ROS during its degradation. Overall, the new insights gained in this study provide a basis for designing more effective AOPs to improve their practical application in wastewater treatment.
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