The degradation of persistent and refractory pollutants particularly antibiotics from drugs and pharmaceuticals wastewater remains challenging due to their high toxicity. Herein, a hybrid system CuFeZnO − layer double oxide (LDO)/PMS/US designed for the degradation of ofloxacin (OFC) and total organic carbon (TOC) from drugs and pharmaceuticals wastewater. Catalyst 0.4CFZ-LDO exhibited a remarkable catalytic activity for OFC (98.76 %, 0.0703 min) and TOC (76.97 %, 0.0259 min) removal, with synergistic index value (OFC, 3.45) and (TOC, 1.69) under the optimum conditions. The quenching experimental study reveals that sulfate radical (SO) was dominant reactive oxygen species (ROS) for OFC and TOC removal. Density functional theory (DFT) demonstrates that strong attacking sites on the OFC structure were C14, C15 and C23 due to high concentration of Fukui index. Based on the as quantitative structure–activity relationship (QSAR) prediction model system 0.4CFZ-LDO/PMS/US potentially reduced the bio-toxicity (acute toxicity, mutagenicity, bioaccumulation factor) after treatment. Furthermore, catalyst 0.4CFZ-LDO demonstrated remarkable stability with minor leaching of metal ions. Critical contribution of Fe/Fe and Cu/Cu surface catalyzed-redox cycle was evaluated with the help of X-ray photoelectron spectroscopy (XPS) analysis. Furthermore, six potential routes of OFC degradation were proposed based on the DFT study, and intermediates were identified by GC–MS analysis. Based on the electrical energy per order (EEO) analysis, economic cost of pharmaceutical wastewater was estimated to be $0.059/L.

中文翻译：

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超声波诱导 PMS 激活制药废水中氧氟沙星的降解：DFT 计算、机制和毒性演化


由于其高毒性，持久性和难降解污染物（尤其是药物和制药废水中的抗生素）的降解仍然具有挑战性。本文中，一种混合​​系统 CuFeZnO - 层双氧化物 (LDO)/PMS/US 设计用于降解药物和制药废水中的氧氟沙星 (OFC) 和总有机碳 (TOC)。催化剂0.4CFZ-LDO对OFC（98.76%，0.0703min）和TOC（76.97%，0.0259min）去除表现出显着的催化活性，在最佳条件下协同指数值（OFC，3.45）和（TOC，1.69）。猝灭实验研究表明，硫酸根（SO）是去除 OFC 和 TOC 的主要活性氧（ROS）。密度泛函理论（DFT）表明，由于福井指数的高度集中，OFC结构上的强攻击位点是C14、C15和C23。基于定量构效关系 (QSAR) 预测模型系统 0.4CFZ-LDO/PMS/US 可能降低治疗后的生物毒性（急性毒性、致突变性、生物累积因子）。此外，催化剂0.4CFZ-LDO表现出显着的稳定性，金属离子的浸出很少。借助 X 射线光电子能谱 (XPS) 分析评估了 Fe/Fe 和 Cu/Cu 表面催化氧化还原循环的关键贡献。此外，基于 DFT 研究提出了 OFC 降解的六种潜在途径，并通过 GC-MS 分析鉴定了中间体。根据每订单电能 (EEO) 分析，制药废水的经济成本估计为 0.059 美元/升。