A Series of Functionalized Zirconium Metal–Organic Cages for Efficient CO₂/N₂ Separation

Abstract

Global warming associated with CO₂ emission has led to frequent extreme weather events in recent years. Carbon capture using porous solid adsorbents is promising for addressing the greenhouse effect. Herein, we report a series of robust metal-organic cages (MOCs) featuring various functional groups, such as methyl and amine groups, for CO₂/N₂ separation. Significantly, the amine-group-functionalized MOC-QW-3-NH₂ displays the best selective CO₂ adsorption performance, as confirmed by single-component adsorption and transient breakthrough experiments. The distinct CO₂ adsorption mechanism has been well studied via theoretical calculations, confirming that the amine groups play a vital role for efficiently selective CO₂ adsorption resulting from hierarchical adsorbate-framework interaction.