Thiadiazole-Functionalized Th/Zr-UiO-66 for Efficient C₂H₂/CO₂ Separation

Adsorptive separation technology provides an effective approach for separating gases with similar physicochemical properties, such as the purification of acetylene (C 2 H 2 ) from carbon dioxide (CO 2 ). The high designability and tunability of metal–organic framework (MOF) adsorbents make them ideal design platforms for this challenging separation. Herein, we employ an isoreticular functionalization strategy to fine-tune the pore environment of Zr- and Th-based UiO-66 by the immobilization of the benzothiadiazole group via bottom-up synthesis. The functionalized UPC-120 exhibits an enhanced C 2 H 2 /CO 2 separation performance, which is confirmed by adsorption isotherms, dynamic breakthrough curves, and theoretical simulations. The synergy of ligand functionalization and metal ion fine-tuning guided by isoreticular chemistry provides a new perspective for the design and development of adsorbents for challenging gas separation processes.