CO2的捕集和催化是制约CO2回收再利用的两个关键因素，目前的研究多集中在捕获、存储或催化转化中的某一环节,而对于实现这些功能耦合的报导甚少。本项目中我们拟采用第一性原理和实验合成表征相结合的方法，选取热稳定性高、化学稳定好的MIL(MIL-101)和ZIF(ZIF-8)系列多孔材料作为研究对象,首先对其组成单元结构进行优化和改性， 提升对CO2的选择吸附能力；然后进一步通过负载和固定Cu-ZnO催化活性基团在MIL/ZIF上，制备高分散Cu基复合催化剂，用于CO2加氢低温制甲醇反应，并优化其催化性能，以期实现CO2捕获和转化的耦合，设计制备出同时具有CO2高选择性、高吸附能力和高催化活性的双功能多孔材料。同时，我们将通过分析活性基团和载体的相互作用、电子结构变化、CO2在其上的反应路径与活化能垒，对CO2在MOF类多孔材料及催化剂上吸附、扩散和反应的内在机理和规律获得较系统和深入的认识。

Carbon capture and activation are the two key factors for CO2 recycling. However, most published studies are only focused on one of the steps of the whole process of CO2 recycling. In this regard, we propose to employ both first principles computational modeling and experimental synthetic methods to design and prepare a series of high performance MIL (e.g., MIL-101) and ZIF (e.g., ZIF-8) porous materials, which have tailored and optimized construction units, to capture CO2. Subsequently, we will deposit the active Cu-ZnO catalytic clusters into the MIL or ZIF pores in order to convert CO2 to methanol at low temperature. By means of first principles and experimental characterization methods, we will explore and unravel the intrinsic mechanism of CO2 adsorption, diffusion and activation on the designed and as-prepared catalyst materials. We expect that our study will realize the coupling of high performance CO2 capture and conversion on the same bi-functional materials.