The photo-Fenton-like reaction holds significant promise for treating low-concentration antibiotic wastewater, yet its progress is hindered by the weak adsorption and activation ability of peroxydisulfate (PDS) and limited pH application range. This work employs density functional theory and machine learning models in tandem to craft optimal photocatalysts for tetracycline (TC) degradation across all pH ranges. Our investigation reveals that carbon dots (CDs) modified SrTiO3 hollow nanospheres exhibit robust PDS adsorption and activation capabilities, facilitating electron transfer from the photocatalyst to SO4•-. Additionally, the abundant functional groups on CDs confer a protective effect on SrTiO3, shielding it from corrosion by strong acids and bases. Consequently, CDs-SrTiO3 demonstrates excellent photocatalytic performance across the entire pH spectrum, particularly in alkaline and extremely acidic conditions. Furthermore, CDs deposition enhances the solar utilization, specific surface active site amount, and hydrophilicity of SrTiO3. Theoretical calculations and experimental characterizations elucidate the degradation mechanism and pathways of TC, while machine learning models optimize the experimental parameters. This work provides valuable insights into the rational design and adept preparation of high-quality photocatalysts suitable for a wide pH range towards wastewater treatment.

中文翻译：

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碳点植入 SrTiO3 空心纳米球的机器学习和 DFT 双重引导，用于高效的全 pH 值光催化


光 Fenton 样反应在处理低浓度抗生素废水方面具有重要前景，但其进展受到过氧化物二硫酸盐 （PDS） 较弱的吸附和活化能力以及有限的 pH 应用范围的阻碍。这项工作将密度泛函理论和机器学习模型相结合，为所有 pH 范围内的四环素 （TC） 降解制备最佳光催化剂。我们的研究表明，碳点 （CDs） 修饰的 SrTiO3 空心纳米球表现出强大的 PDS 吸附和活化能力，促进电子从光催化剂转移到 SO4•-。此外，CDs 上丰富的官能团赋予 SrTiO3 保护作用，保护其免受强酸和强碱的腐蚀。因此，CDs-SrTiO3 在整个 pH 范围内表现出优异的光催化性能，特别是在碱性和极酸性条件下。此外，CDs 沉积提高了 SrTiO3 的太阳能利用率、比表面活性位点量和亲水性。理论计算和实验表征阐明了 TC 的降解机制和途径，而机器学习模型则优化了实验参数。这项工作为合理设计和熟练制备适用于废水处理的宽 pH 范围的高质量光催化剂提供了有价值的见解。