In this study, molecular theoretical calculation was successfully applied to the preparation of high-performance imprinted MOFs catalyst to achieve efficient targeted degradation of refractory organic pollutants (ROPs) in water. The binding energies and weak interactions of imprinted systems were analyzed in depth. Moreover, the solvent effect of the porogenic agent on the prepolymers was also simulated. The imprinting recognition sites containing amide groups have the best targeted adsorption performance. Complex hydrogen bonding is the key to selective adsorption. Based on the functional design, the best adsorption performance of imprinted MOFs on sulfamethoxazole (SMX) was 4.63 times higher than that of MIL100. Under the synergistic effect of adsorption and catalysis, the removal of SMX reached 82 mg/g. The targeted adsorption mechanism of imprinted MOFs on SMX and their catalytic mechanism in advanced oxidation processes were investigated. This study is significant for the rapid development of highly efficient imprinted MOFs and their application in the deep elimination of refractory organic pollutants in water.

中文翻译：

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提高印迹 MOFs 催化剂靶向降解水中难降解有机污染物的性能：功能设计和识别机制


本研究成功将分子理论计算应用于高性能印迹 MOFs 催化剂的制备，以实现对水中难降解有机污染物 （ROPs） 的高效靶向降解。深入分析了印迹系统的结合能和弱相互作用。此外，还模拟了多孔剂对预聚物的溶剂效应。含有酰胺基团的印记识别位点具有最佳的靶向吸附性能。络合氢键是选择性吸附的关键。基于功能设计，印迹 MOF 在磺胺甲噁唑 （SMX） 上的最佳吸附性能是 MIL100 的 4.63 倍。在吸附和催化的协同作用下，SMX 的去除率达到 82 mg/g。研究了印迹 MOF 在 SMX 上的靶向吸附机制及其在高级氧化过程中的催化机制。本研究对高效印迹 MOF 的快速开发及其在水中难降解有机污染物深度消除中的应用具有重要意义。