Computational Investigations of Metal–Organic Frameworks as Sorbents for BTEX Removal

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.