离子液体@金属有机笼簇的合成及光催化还原CO2的协同机制研究

CO2光催化转化是解决全球气候恶化的一种绿色且有效的策略。近年来，新型光催化剂的设计已引起广泛关注。然而，目前包结离子液体的金属有机笼簇（IL@MOC）在CO2光催化转化研究中尚未被报道。本项目拟以实验为主，并结合密度泛函理论（DFT）和分子动力学(MD)计算研究IL@MOC在CO2光催化转化中几个关键问题。 DFT计算辅助筛选配体，设计合成可见光响应金属有机笼簇，分析反应条件对材料结构影响，探索其合成策略；研究IL@MOC在CO2吸附与光催化性能，结合DFT和MD计算，探索MOC与IL在CO2催化转化中协同作用机制，尤其是吸附富集与反应的耦合机制。本项目不仅对CO2转化与利用的研究有较为重要意义，而且对于金属有机材料光催化机理研究有重要的参考价值。

Photocatalytical conversion of CO2 is an effective and green strategy of solving climatic degeneration. Recently, the design of new photocatalyst has attracted enormous attentions. However, the exploration regarding ionic liquid-confined Metal-organic cage cluster ( IL@MOC) in the photocatalytic conversion of CO2 is never reported. By using of experimental, together with density functional theory (DFT) and molecular dynamics calculation, this project will focus on several questions of CO2 conversion in IL@MOC. DFT simulation promotes the screening of ligand, and prepares photocatatically-active MOC. We can conclude the synthetical strategy by analyzing the effect of reaction condition on structure. Combining with the investigation of adsorption and photocatalytic property in IL@MOC, together with the simulation of DFT and MD, we will identify synergistic mechanism of MOC and IL in the photocatalytic reduction of CO2, especially for the coupling mechanism of enrichment and reaction. This project possesses the significance of CO2 catalytically conversion as well as exhibit reference value of the photocatatic mechanism in metal-organic materials.