A Microporous Hydrogen‐Bonded Organic Framework Featuring One‐Dimensional Pentagonal Pore Channels for Efficient Xenon/Krypton Separation

Comprehensive Summary The separation of xenon and krypton gas mixtures presents a significant yet challenging task due to the close molecular sizes and similar physical properties of these gases. In this study, we present a novel microporous hydrogen‐bonded organic framework, designated as HOF‐SCU‐1, which is constructed from a carboxylic acid‐based organic linker, 3,3′,5,5′‐tetrakis(3,5‐dicarboxyphenyl)‐2,2′,4,4′,6,6′‐hexamethylbiphenyl (H 8 TDHB). HOF‐SCU‐1 demonstrates exceptional separation performance for xenon and krypton mixtures, as evidenced by dynamic breakthrough curves. Grand canonical Monte Carlo (GCMC) simulation results indicate that the effects of pore confinement and the abundance of accessible binding sites work synergistically to facilitate this challenging gas separation.