Meng-Di Wang, Shu-Ling Cheng, Jia-Yi Li, Yu-Ke Zhang, Zhi-Ping Di, Ya-Qian Lan, Yong Yan
The carboxylic acid-containing Zr-MOF (Zr-CAU-61) exhibits exceptional CO2/N2 separation with an uptake ratio of 62.1 and IAST selectivity of 353.1. Dynamic breakthrough experiments confirm stable performance across 30-100% relative humidity. GCMC simulations reveal that synergistic carboxyl and benzene ring interactions provide multiple CO2 binding sites, enabling superior humid-gas selectivity for practical carbon capture.