CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments

Adsorption of CO2 in the alkali exchanged Y-faujasite type zeolite (Li+, Na+, K+ and Cs+) investigated using density functional theory calculations at the PW91 level. The geometric and energetic parameters are compared with X-ray diffraction and microcalorimetry.