@article {doi:10.1021/acs.est.2c00464,
	title = {Effects of Molecular Structure on Organic Contaminants{\textquoteright} Degradation Efficiency and Dominant ROS in the Advanced Oxidation Process with Multiple ROS},
	journal = {Environmental Science \&amp; Technology},
	volume = {56},
	number = {12},
	year = {2022},
	note = {PMID: 35584301},
	pages = {8784-8795},
	abstract = {In this study, the previously overlooked effects of contaminants{\textquoteright} 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{\textbullet}{\textendash}, {\textbullet}OH, and 1O2. Density functional theory calculations indicated that compounds with high EHOMO, low-energy gap (ΔE = ELUMO {\textendash} EHOMO), 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{\textbullet}{\textendash}, 1O2, 1O2, and {\textbullet}OH for the degradation of CBZ-like compounds, SAs, bisphenol, and triazine compounds, respectively. This phenomenon may be caused by the contaminants{\textquoteright} 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.},
	doi = {10.1021/acs.est.2c00464},
	url = {https://doi.org/10.1021/acs.est.2c00464},
	author = {Xie, Zhi-Hui and He, Chuan-Shu and Zhou, Hong-Yu and Li, Ling-Li and Yang Liu and Du, Ye and Liu, Wen and Mu, Yang and Bo Lai}
}
