CO2 direct air capture (DAC) by zeolites: the importance of structural flexibility

In this project the adsorption capacity for CO2 and the selectivity of zeolites with CHA topology will be evaluated in relation to the framework flexibility and to the molecules-cations interactions. Different CHA type zeolites containing various counter balancing cations (Cs, Na, K) will be tested for CO2 adsorption in the presence of competing molecule (i.e. N2, H2O) at different temperatures. Mixed CO2 + N2 systems will be tested to mimic the CHA behavior as phisysorbent in direct air capture (DAC). The project aims to unveil the relation among CO2 adsorption and structural flexibility by highlighting the role of the host-guests interactions at atomistic level.

本项目将针对具有CHA拓扑结构的沸石，围绕其骨架柔性与分子-阳离子相互作用，评估二氧化碳（CO₂）的吸附容量与选择性。本研究将测试搭载不同平衡阳离子（Cs、Na、K）的CHA型沸石，在不同温度且存在竞争分子（即氮气N₂、水蒸气H₂O）的条件下的CO₂吸附性能。将测试CO₂+N₂混合体系，以模拟CHA型沸石作为物理吸附剂应用于直接空气捕获（DAC）时的性能表现。本项目旨在通过阐明原子级尺度下主客体相互作用的作用机制，揭示CO₂吸附与骨架结构柔性之间的内在关联。