Enhancing iodine capture through a zirconium-based metal–organic cage featuring functionalized indole units

This study develops an indole-functionalized zirconium-based metal-organic cage (Zr-MOC-Indole) for efficient iodine capture. The material exhibits high iodine vapor uptake and effective iodine removal from solution. Experimental and theoretical analyses reveal a synergistic adsorption mechanism involving charge transfer and hydrogen bonding, stabilizing polyiodides within the structure.