MOFs材料中螯合基团的可控修饰及其对水中痕量重金属净化机制研究

Trace heavy metal pollution in the water environment has the characteristics of universality, high hazard and difficulty of treatment. Therefore, it is of great significance to develop corresponding efficient treatment technology. This project intends to controllably introduce a variety of groups with strong chelation of heavy metals into metal organic frameworks (MOFs), working synergistically with their highly developed porosity, which results in the enrichment of pollutants, to enhance the capture effect of the material on trace heavy metal ions in the water environment, and achieve efficient removal of heavy metals. Specific research includes: (1) Inspecting the effects of various factors (primary kind and concentration of heavy metals, pH, co-existing ions, natural organic matter, etc.) on the adsorption of heavy metals on materials; (2)Regulating the modification sites, types and proportions of chelating groups, to optimize the adsorption and regeneration performance of materials; (3) Through the analysis of apparent data of adsorption experiments, the characterization results of synchrotron radiation in-situ infrared spectroscopy, spherical-aberration-corrected scanning transmission electron microscope and theoretical simulation like molecular dynamics were combined to demonstrate the decontamination mechanism of chelating group functionalized MOFs materials for trace heavy metal pollution in water and structure-activity relationship, which provide essential theoretical basis and technical support for expanding the application of MOFs and related nanomaterials in the field of water pollutant control.

水环境中痕量重金属污染具有普遍性、高危害性和难处理的特点，因此研发相应的高效处理技术具有重要意义。本项目拟通过将多种对重金属具有强螯合作用的基团可控引入至金属有机框架化合物(MOFs)中，与MOFs自身高度发达的多孔性带来的污染物富集作用协同起来，提升材料对水环境中痕量重金属离子的捕获效果，实现重金属的高效吸附去除。具体研究包括：（1）考察水环境中各种因素（重金属种类、初始浓度、pH、共存离子、天然有机物等）对吸附的影响；（2）精确调控螯合基团修饰位点、种类和比例实现材料吸附性能与可再生性能的最优化；（3）通过吸附实验表观数据分析，同步辐射原位红外光谱、球差校正扫描透射电镜等表征结果与分子动力学等理论模拟计算相结合，阐明螯合基团功能化MOFs材料对水中痕量重金属污染物的净化机制与构效关系，为拓展MOFs及相关纳米材料在水污染物控制领域的应用提供必要的理论基础和技术支持。

金属有机框架化合物（Metal-organic frameworks, MOFs）作为一类结构新颖、功能丰富的多孔材料在污染物处理领域中显示出诱人的应用前景。在本项目执行期内，我们围绕MOFs材料的可控修饰应用于污染物的高效分子识别和吸附处理这一主题取得了若干创新成果。例如，我们成功的设计合成了硒化铜(CuSe)敏化MOFs材料，可实现重金属汞的高效去除。同时，该概念还拓展到了水中有机污染物、氯仿和二氧化碳等污染物的分子识别和捕获。同时，研究通过吸附实验表观数据分析、同步辐射原位XRD和球差校正扫描透射电镜等表征结果与分子动力学等理论模拟计算相结合，阐明基团功能化MOFs材料对水污染物的净化机制与构效关系，为拓展MOFs及相关纳米材料在污染物控制领域的应用提供必要的理论基础和技术支持。该项目发表文章8篇，授权中国发明专利1项，申请中国发明专利4项。

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