Capture of Toxic Oxoanions from Water Using Metal-Organic Frameworks

The effective capture of common water contaminants using metal-organic frameworks (MOFs) presents a remedy for current environmental concerns arising from the pollution of water sources. The crystalline porous nature of MOFs, their high internal surface area, and exceptional tunability make them suitable candidates for sequestration and removal of pollutants. However, the efficiency of capture depends largely on the nature of the interactions between the anions and the MOF. In this work, to elucidate the host-guest interactions involved in the capture of such pollutants, we explore three characteristically different MOFs: ZIF-8, iMOF-2c, and MOF-74. We demonstrate by ab initio electronic structure calculations the importance of exploiting qualitatively different binding modes for strong host-guest interactions available in the selected MOFs. Our simulations reveal the relative performance of neutral and cationic adsorbents while underscoring the importance of employing MOFs containing open metal sites for the efficient uptake of anions.