Density Functional Theory Computational Study of Alkali Cation-Exchanged Sodalite-like Zeolitelike Metal-Organic Framework for CO2, N2, and CH4 Adsorption

Abstract

Porous adsorbents are promising for carbon capture and other industrially important gas separations, for example, CO2/N2/CH4 separations. Zeolitelike metal-organic frameworks (ZMOFs), a new subclass of MOFs, have charged frameworks, similar to conventional zeolites, which endow them with promising potential such as a high adsorption capacity and different selective molecular admission schemes from those observed in zeolites. This paper presents a density functional theory computational study of alkali cation-exchanged sodalite-like ZMOF (sod-ZMOF) for CO2, N2, and CH4 adsorption. We found that large Cs+ cations favor sites close to the pore aperture so that three Cs+ cations form a positivel..