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.