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Halonitromethanes Formation From Aspartic Acid in the Presence of Cu2+ During UV254/chloramine Treatment: Experimental and Computational Studies

文献类型： 外文期刊

作者： Khan, Hidayat Ullah;Deng, Lin;Asif, Muhammad;Zhang, Changbo;Singh, Rajendra Prasad;Wu, Gongde

作者机构：

关键词： UV254/chloramine/Cu2+;Aspartic acid;Machine learning;DFT;HNMs;Toxicity

期刊名称： WATER AIR AND SOIL POLLUTION

ISSN： 0049-6979

年卷期： 2025 年 236 卷 10 期

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： The complexation of organic ligands, such as aspartic acid (Asp), with copper ions (Cu2+) in aquatic systems presents emerging challenges for water treatment processes. This study experimentally and theoretically investigates the impact of Cu2+-Asp complexes on halonitromethanes (HNMs) formation during chloramination and UV254/chloramine treatment. Results demonstrated that the maximum concentrations of HNMs (e.g., CNM, DCNM, and TCNM) generated from Cu2+-Asp were 1.4-fold and 1.6-fold higher than those from Asp alone under chloramination and UV254/chloramine treatment, respectively. Neutral pH and Cu2+ concentrations ranging from 1.0 to 3.0 mg L-1 were identified as favorable conditions for HNMs formation. Mechanistically, the formation of a stable Cu2+-Asp complex facilitated a Cu2+/Cu1+ redox cycle via Cu2+-Asp and Asp-Cu2+ charge-transfer interactions. Experimental analyses revealed that the enhanced HNMs formation was primarily attributed to the generation of Cl center dot radicals driven by Cu1+ intermediates, rather than the catalytic effect of Cu2+ alone. Theoretically, machine learning models, particularly Gradient Boosting Regressor (R-2 = 0.968) and XGBoost (R-2 = 0.954), predicted HNMs formation with high accuracy, enabling optimization of disinfection parameters. Furthermore, plausible reaction pathways for HNMs formation from Asp were elucidated through experimental data and density functional theory (DFT) calculations. Finally, comparative assessments between simulated and actual water matrices confirmed the environmental relevance of the observed trends. This study offers novel insights into the catalytic and redox roles of Cu2+ complexes during disinfection, advancing the mechanistic understanding, predictive modeling, and risk assessment strategies for HNMs formation in water treatment systems.

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