CO2与环氧化物或者氮丙啶类化合物发生环加成反应，既能有效利用CO2，又能生成高附加值的化学品，然而，此类反应需要在高效的催化剂作用下实现。近期的研究表明，具有独特孔结构和功能位点的金属有机框架（MOF）在催化此类反应中表现出显著的优势，与之相关的研究已成为无机化学和材料化学关注的前沿和热点。本项目以CO2选择性吸附和催化转化为导向，创新性地提出使用不同功能基团（-C(=O)-、-C(=O)NH-和-CH=N-）修饰的氮唑类配体构筑MOF。通过调配配体中的氮唑种类和功能基团，调控MOF的结构和孔壁活性位点，提升MOF对CO2的吸附和催化转化性能。进一步采用分子模拟手段，深入分析主-客体作用、揭示吸附和催化机理、阐明构-效关系，优化并获得系列对CO2具有优异选择性吸附和高效催化转化性能的稳定MOF材料。本项目的研究将为配合物的构筑及功能优化提供重要的设计思路和有益的借鉴。

The cycloaddition reactions between CO2 and epoxides or aziridines not only effectively utilize CO2 but also produce the high value-added chemicals, however, these reactions require the highly efficient catalysts. The recent studies indicate that metal-organic framework (MOF) containing unique porous structures and functional sites possesses dramatic advantages for catalyzing above CO2 conversion reactions, and the related investigations have become the frontier and hot topics in the fields of inorganic chemistry and material chemistry. Oriented by the selective adsorption and catalytic conversion towards CO2, this project innovatively employs azole ligands that are decorated by different specific functional groups (-C(=O)-, -C(=O)NH-, and -CH=N-) to construct MOF. Herein, the structures and active sites in MOF will be tuned by regulating the azole types and functional groups in ligands, as a result, enhancing the adsorption and catalytic conversion performance of MOF towards CO2. The molecular simulation calculation will also be adopted to analyze the host-guest interactions deeply, uncover the mechanisms of adsorption and catalysis, and clarify the structure-activity relationships. Then, through the further structural tuning and performance optimization, the stable MOF materials that possess excellent selective adsorption and high catalytic conversion efficiency towards CO2 will be obtained. This project will provide an important design strategy as well as a valuable reference for the construction and function optimization of complexes.