通过基于硫酸盐的先进氧化过程降解碳酸的机制和毒性评估
Chenxi Zhang1,2, Youxin Xu1,2, Bingbing Chu1
1Shandong Provincial University Laboratory for Protected Horticulture, Weifang University of Science and Technology Weifang 262700 China.
RSC advances
|September 26, 2024
概括
使用硫酸盐的先进氧化有效降解有毒农药碳酸 (CBF). 密度函数理论计算显示,硫酸盐激素将作为主要机制抽取,从而产生较少的有毒副产品,用于更安全的水处理.
科学领域:
- 环境化学环境化学
- 计算化学计算化学
- 绿色化学 绿色化学
背景情况:
- 使用硫酸盐的先进氧化工艺 (AOP) 有效降解持久有机污染物.
- 碳酸盐 (CBF) 是一种高度有毒的碳酸盐农药,对环境构成重大风险.
- 硫酸盐 (SO4·-) 和基 (·OH) 基对CBF的精确降解机制仍然不完全理解.
研究的目的:
- 为了阐明碳水化合物 (CBF) 通过硫酸盐和基基的降解机制.
- 评估CBF及其降解产品对环境的毒性.
- 为了验证基于硫酸盐的AOPs对CBF修复的有效性.
主要方法:
- 密度函数理论 (DFT) 的计算被用来研究反应路径,热力学和动力学.
- 计算包括分析CBF和基因之间的加法和抽象反应.
- 使用生态毒性评估模型预测CBF及其降解产品的毒性.
主要成果:
- DFT计算确定了二次原子通过SO4·-的抽象作为主要的降解途径 (分支比,Γ=41.84%).
- 与SO4·-和OH的CBF反应的速率常数分别确定为3.66 × 109 M-1 s-1和8.96 × 108 M-1 s-1,与实验数据保持一致.
- 预测CBF降解产品的毒性明显低于母CBF的毒性.
结论:
- 这项研究阐明了通过基于硫酸盐的AOPs降解CBF的主要机制.
- 基于酸硫酸盐的AOP已被证实为一种可行的和有效的方法来排毒碳酸污染的水.
- 降解产品的降低毒性支持这种修复技术的环境安全性.
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