Owing to the more significant health and environmental risks of 9-phenanthrol (9-PROL) compared to phenanthrene, it is imminent to solve the 9-PROL pollution issue. Herein, Fe₃O₄-0.75-4,4′-biphenyldicarboxaldehyde (Fe₃O₄-0.75BIPHENY) was synthesized via a silane coupling reaction and condensation reaction and employed as an efficient nanocomposite for the removal of 9-PROL. The magnetic core provided the possibility for its fast and convenient separation and the aromatic rings on the BIPHENY shell contributed to improving the capturing ability of 9-PROL molecules via the formation of π–π interactions. Multiple characterization techniques were employed to obtain a comprehensive understanding of the prepared magnetic adsorbents. Fe₃O₄-0.75BIPHENY not only exhibited an excellent adsorption performance towards 9-PROL, but also showed a relatively excellent regeneration performance. The homogeneous surface of Fe₃O₄-0.75BIPHENY provided adsorption sites for the adsorption of 9-PROL molecules, which adhered in monolayer molecular form. Importantly, density functional theory calculations provided novel deep insights into the most possible adsorption bonding mode and verified that π–π interactions existed in the offset stacking form. Furthermore, the visible electrostatic potential and energy orbital distribution plots demonstrated the validity of the adsorption reaction and stability of a specific configuration. This study provides guidance for the assembly of novel magnetic nanocomposites for alleviating traditional and secondary pollution caused by polycyclic aromatic hydrocarbons.

中文翻译：

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Fe3O4-4,4'-联苯二甲醛超顺磁性纳米材料用于高效去除 9-菲：实验结合 DFT 研究

由于与菲相比，9-菲（9-PROL）的健康和环境风险更大，解决 9-PROL 污染问题迫在眉睫。在此，通过硅烷偶联反应和缩合反应合成了 Fe ₃ O ₄ -0.75-4,4'-联苯二甲醛 (Fe ₃ O ₄ -0.75BIPHENY)，并将其用作去除 9-PROL 的高效纳米复合材料。磁芯为其快速方便的分离提供了可能性，BIPHENY 壳上的芳环有助于提高对 9-PROL 分子的捕获能力。π-π相互作用的形成。采用多种表征技术来全面了解制备的磁性吸附剂。Fe ₃ O ₄ -0.75BIPHENY不仅对9-PROL表现出优异的吸附性能，而且表现出相对优异的再生性能。_{Fe 3} O ₄的均匀表面-0.75BIPHENY为9-PROL分子的吸附提供了吸附位点，9-PROL分子以单层分子形式粘附。重要的是，密度泛函理论计算为最可能的吸附键合模式提供了新的深入见解，并验证了 π-π 相互作用存在于偏移堆叠形式中。此外，可见的静电势和能量轨道分布图证明了吸附反应的有效性和特定构型的稳定性。该研究为新型磁性纳米复合材料的组装以缓解多环芳烃造成的传统和二次污染提供了指导。