MOFs识别室内污染物的机理与本质

The mechanism and nature of MOFs sensing of indoor pollutants is an important scientific problems to be studied. According to the sensing materials for the indoor pollutants, we focus on Cu(I)-MOF, ZIF-67, ZIF-8 and other eight luminescent MOFs as the model compounds by using the time-dependent density functional theory (TDDFT). In this project we investigate the change of luminescence mechanism with and without the indoor pollutants into MOFs, explore the relationship between the weak interaction and the luminescence properties of MOFs in the electronically excited state, study the similarities and differences and the inherent relevance of weak interactions between ground and excited states by combining the experiments. Furthmore, we try to understand the energy transfer, electron transfer, and the competitions of radiative and non-radiative transitions in the excited state, insight into the relationship between the weak interaction and the luminescence properties of MOFs and elucidate the mechanism of molecular recognition and chemical sensing in order to design, synthesis and develop more effective and stable MOFs for recognition of indoor pollutants.

MOFs识别室内污染物的机理与本质是亟待研究的重要科学问题。根据识别不同室内污染物对传感材料的要求，本项目重点选取Cu(I)-MOF、ZIF-67、ZIF-8等8种发光MOFs为模型化合物，应用含时密度泛函理论考察MOFs与室内污染物相互作用前后发光机理的变化，探索激发态下弱相互作用与MOFs发光性能的关系，紧密结合实验研究激发态与基态弱相互作用的异同和内在关联，认识激发态的能量转移、电子转移、辐射跃迁和非辐射跃迁的竞争，理解弱相互作用与MOFs发光性能的关系，阐明MOFs分子识别与化学传感的机制，从理论上协助实验工作者设计、合成和开发出更高效稳定识别室内污染物的MOFs材料。

有机骨架材料识别室内污染物的机理与本质是亟待研究的重要科学问题。根据识别不同室内污染物对传感材料的要求，本项目重点选取典型的发光有机骨架材料为模型化合物，应用含时密度泛函理论考察有机骨架材料与室内污染物相互作用前后发光机理的变化，探索激发态下弱相互作用与有机骨架材料发光性能的关系，紧密结合实验研究激发态与基态弱相互作用的异同和内在关联，认识激发态的能量转移、电子转移、辐射跃迁和非辐射跃迁的竞争，理解弱相互作用与有机骨架材料发光性能的关系，阐明有机骨架材料分子识别与化学传感的机制，从理论上协助实验工作者设计、合成和开发出更高效稳定识别室内污染物的有机骨架材料材料。