CO2的捕获与存储(CCS)已成为全球关注的热点，而多孔配位框架材料(PCFs)以其众多的结构优势被认为是极有前途的CCS材料；本项目拟立足于镁金属密度小、与氧的结合能高、路易斯酸性强和环境友好等优点，以镁基多孔配位框架(Mg-PCFs)为目标材料，以CO2的物理捕集和化学转化为功能导向，通过合成条件优化、有机配体后合成、与过渡金属共结晶和大孔道切割等策略调控材料性能；基于物理吸附技术，评价目标Mg-PCFs对CO2的捕集性能，探讨孔道尺寸和骨架后修饰等与CO2吸附/分离之间的规律性；基于非均相催化反应，研究目标Mg-PCFs材料催化CO2的化学转化，考察Mg-PCFs孔道特征、温度、压力和共催化剂等对转化效率和底物选择性的影响；本项目巧妙利用金属镁的特性，将PCFs材料的二氧化碳物理捕集分离和化学催化转化结合，对于开发具有实际应用价值的CCS材料具有重要的理论和实践意义。

CO2 capture and storage (CCS) has become the focus of global environmental issues recently. Due to the high surface areas, abundant topological types, designability and modifiability, porous coordination frameworks (PCFs) are considered as promising CCS materials. On the base of the low density, high binding energy to oxygen, strong Lewis acidity and environmentally friendly advantages of magnesium, we propose the magnesium-based porous coordination frameworks (Mg-PCFs) as the target materials in this proposal. The influence of organic ligands, reaction temperature, ratio of reactants, and solvent on the porous structures of Mg-PCFs will be investigated via the single-crystal X-ray diffractions. On the base of physical adsorption process, the CO2 capture performance of designed Mg-PCFs will be evaluated. Together with GCMC simulation, we will further explore the relationship between the pore size and structure modifications and the CO2 adsorption and separation ability. Furthermore, target Mg-PCFs will be used to heterogeneous catalytic the conversion process of CO2. The pore structure of Mg-PCFs, reaction temperature, pressure, reaction time and co-catalyst on the conversion efficiency will be explored in detail. Overall, by selection of magnesium as metal center, this proposal effectively combines the CO2 physical capture and chemical catalytic conversion of Mg-PCFs. The results of this proposal will undoubtedly help to the development of novel CCS materials.