A density functional theory study for the adsorption of various gases on a caesium-exchanged trapdoor chabazite

Abstract

Rational design and development of porous materials for adsorptive gas separation gains ever-increasing attention as industrial applications, such as carbon capture and natural gas purification, always require more energy-efficient processes with adsorbents providing high selectivity. Zeolite molecular sieves represent a class of such desirable adsorbents. Our recently discovered molecular trapdoor mechanism in zeolites allows for unprecedented high selectivity and affords designability for versatile adsorbents. In this work, we presented a route for identifying the molecular trapdoor mechanism and predicting the gas separation feasibility using density functional theory calculations, based ..