<br>使用 NiFe2O4/CeO2/GO 纳米复合材料进行四环素光催化降解环境修复的评估：计算机分子对接、抗菌性能、降解途径和 DFT 计算,Separation and Purification Technology

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使用 NiFe2O4/CeO2/GO 纳米复合材料进行四环素光催化降解环境修复的评估：计算机分子对接、抗菌性能、降解途径和 DFT 计算
Separation and Purification Technology ( IF 8.1 ) Pub Date : 2024-05-23 , DOI: 10.1016/j.seppur.2024.128074
Misbah latif , Raziq Nawaz , Muhammad Hammad Aziz , Muhammad Asif , Fatima Noor , Amil Aligayev , Syed Mansoor Ali , Manawwer Alam , Stefanos Papanikolaou , Qing Huang

具有独特结构和物理化学特性的石墨烯纳米结构可能能够有效地光降解抗生素。在此，本研究报告通过将 NiFeO/CeO 锚定到 GO（氧化石墨烯）表面，成功合成了 NiFeO/CeO/GO 纳米复合材料（NC）。所有最先进的表征技术都研究了纳米结构、结晶度、声子模式、化学成分分析、元素成分、表面积、磁性和光学带隙。水热法辅助的 NiFeO/CeO/GO 催化剂表现出更好的载流子分离，并促进四环素 (TC-HCl) 在可见光下的光催化降解。在可见光照射 90 分钟后，NiFeO/CeO/GO 纳米复合材料表现出优异的光催化活性，TC-HCl 降解率为 95%。根据确定的中间体，提出了四环素降解的合理机制，其中 OH 和发挥主导作用。此外，使用 LC-MS 光谱法确定了四环素光降解中间体和最佳途径。本研究还对制备的材料进行了密度泛函理论（DFT）计算以验证实验数据。体外抗菌研究与 NiFeO/CeO/GO 纳米复合材料针对 DNA 旋转酶和 FabI 的分子对接研究一致。最后，结果揭示了 NiFeO/CeO/GO 纳米复合材料在改善光催化性能方面的新潜力，使其成为一种有前景的废水处理光催化剂。

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Evaluation of tetracycline photocatalytic degradation using NiFe2O4/CeO2/GO nanocomposite for environmental remediation: In silico molecular docking, antibacterial performance, degradation pathways, and DFT calculations

Graphene-based nanostructures with distinct structural and physicochemical characteristics may be able to photodegrade antibiotics effectively. Herein, this study reports the successful synthesis of NiFeO/CeO/GO nanocomposite (NC) by anchoring NiFeO/CeO to the surface of GO (Graphene oxide). All state-of-the-art characterization techniques investigated the nanostructure, crystallinity, phonon modes, chemical composition analysis, elemental composition, surface area, magnetic properties, and optical band gap. Hydrothermal approach assisted NiFeO/CeO/GO catalyst showed better charge carrier separation and prompted the tetracycline (TC-HCl) photocatalytic degradation under visible light. Following 90 min of exposure to visible light, NiFeO/CeO/GO nanocomposite demonstrated superior photocatalytic activity, with a TC-HCl degradation rate of 95%. Reasonable mechanisms of tetracycline degradation were proposed where the OH and played a leading role based on identified intermediates. Moreover, tetracycline photodegradation intermediates and the optimal pathway were identified using LC-MS spectrometry. This study alsoperformed Density Functional Theory (DFT) calculations for the preparedmaterials to validate the experimental data. In vitro, antibacterial studies were consistent with the molecular docking investigations of the NiFeO/CeO/GO nanocomposite against DNA gyrase and FabI from . Lastly, the outcomes revealed a new potential for NiFeO/CeO/GO nanocomposite for improved photocatalytic performance, making it a promising photocatalyst for wastewater treatment.

更新日期：2024-05-23

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