Investigating the non-idealities in adsorption of CO₂-bearing mixtures in cation-exchanged zeolites

Cation-exchanged zeolites have significant potential for capture of CO₂ from a wide variety of mixtures containing N₂, H₂, alkanes and alkenes. The strong coulombic interactions of CO₂ with extra-framework cations result in strong binding and selective capture. Published experimental data on mixture adsorption indicate that the Ideal Adsorbed Solution Theory (IAST) fails to provide accurate estimates of mixture adsorption equilibrium. The reasons for the quantitative failure of IAST estimates are investigated with the aid of Configurational-Bias Monte Carlo (CBMC) simulations of mixture adsorption. Computational snapshots indicate that the failure of the IAST is traceable to inhomogeneous distribution of adsorbates within the zeolite framework.