A Three-Blade-Paddlewheel Unit-Based Layered Metal–Organic Framework with Synergistic Intermolecular Interactions for Efficient Iodine Adsorption

Abstract

The sustainable development of nuclear energy urgently requires the development of appropriate materials for the effective adsorption of radioiodine. Electron-donating groupfunctionalized layered metal−organic frameworks (MOFs) can not only enhance the host−guest interactions but also avoid the reduction of free pore voids benefit by the flexible interlayer spacing, supposed to have excellent I 2 adsorption ability. Herein, by rational selection of methyl-decorated aromatic 4,4′,4″-(2,4,6trimethylbenzene-1,3,5-triyl)tribenzoic acid (H 3 TMTB) and Zn-(NO 3 ) 2 •6H 2 O as the building units, a three-blade-paddlewheel unit-based layered [Zn 2 (TMTB)(H 2 O) 2 ]•(OH − )•guest (1), possessing rare [Zn 2 (COO) 3 (H 2 O) 2 ] + unit, was successfully synthesized and systematically characterized. I 2 adsorption study indicated that 1 is recyclable and the maximum adsorption in organic solution and vapor phase is 77.7 mg g −1 and 2.00 g g −1 , respectively. Grand Canonical Monte Carlo simulations revealed that the layered structure in synergy with the coexistence of −CH 3 , π-electron-rich phenyl, and [Zn 2 (COO) 3 (H 2 O) 2 ] + contribute to the excellent performance. This work may provide a new way for the development of advanced I 2 adsorption MOF-based materials.