Abstract Metal-organic frameworks UiO-66(Zr) and NH2-UiO-66(Zr) were characterized by x-ray diffraction (XRD), fourier transformed infrared spectroscopy (FTIR), field emission scanning electron microscopy (SEM), thermogravimetry (TG) and N2 adsorption–desorption measurements. The porous nature of the materials was revealed by the higher Brunauer-Emmett-Teller (BET) surface area of 1420 m2 g−1, 985 m2 g−1 and particles size of 7.56 nm, 3.56 nm for UiO-66(Zr) and NH2-UiO-66(Zr) respectively. Enhanced adsorption capacity and recyclability of the MOFs towards anthracene (ANT) and chrysene (CRY) removal in aqueous medium was achieved. 98.6 and 96.4% of ANT was removed within 25 mins, while 97.9 and 95.7% of CRY was removed within 30 mins for the UiO-66(Zr) and NH2-UiO-66(Zr) respectively. Molecular docking was employed to model the surface interactions of the synthesized MOFs with the pollutants and the simulated binding energies were in good agreement with the experimental results.

中文翻译：

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多环芳烃吸附到 UiO-66(Zr) 和 NH2-UiO-66(Zr) 金属有机骨架上的实验和分子对接模型研究

摘要 采用 X 射线衍射 (XRD)、傅里叶变换红外光谱 (FTIR)、场发射扫描电子显微镜 (SEM)、热重分析 (SEM) 等方法对金属有机骨架 UiO-66(Zr) 和 NH2-UiO-66(Zr) 进行表征。 TG) 和 N2 吸附-解吸测量。材料的多孔性质通过更高的布鲁诺-埃米特-特勒 (BET) 表面积 1420 m2 g-1、985 m2 g-1 和 7.56 nm 的粒径、3.56 nm 的 UiO-66(Zr) 和NH2-UiO-66(Zr)。实现了 MOF 对水介质中蒽 (ANT) 和屈 (CRY) 去除的增强吸附能力和可回收性。25 分钟内去除了 98.6% 和 96.4% 的 ANT，而 UiO-66(Zr) 和 NH2-UiO-66(Zr) 在 30 分钟内分别去除了 97.9% 和 95.7% 的 CRY。