Sequestration of aromatic volatile organic compounds (VOCs) via metal− organic frameworks (MOFs) as sorbents is a viable means of environmental preservation. In this investigation, we shed light on the key features associated with MOFs that govern the selective uptake of a subclass of VOCs containing benzene, toluene, ethylbenzene, and xylenes (BTEX). We investigate, through a multistep computational framework including ab initio electronic structure and classical molecular dynamics simulations, the energetic and dynamical properties associated with BTEX capture in three MOFs: HKUST-1, ZIF-8, and MIL-53. Our work demonstrates the importance of considering both static and dynamical properties upon introduction of guest molecules in such computational investigations. We elucidate the key geometric factors associated with efficient capture of BTEX compounds and highlight possible postsynthetic modifications that can be used to produce next generation sorbents for BTEX capture.

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.

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