Ultramicroporous Metal–Organic Framework Featuring Multiple Polar Sites for Efficient Xenon Capture and Xe/Kr Separation

. Density functional theory calculations reveal that the localized polar groups/atoms in ZJU-Bao-302a provide more effective recognition sites for Xe than Kr, enhancing the thermodynamic selectivity. This study highlights the importance of integrating tailored pore sizes and dense polar sites in metal-organic frameworks for developing high-performance Xe/Kr separation adsorbents.