Computational\nInvestigations of Metal–Organic\nFrameworks as Sorbents for BTEX Removal

Abstract

Sequestration of aromatic volatile organic compounds\n(VOCs) via\nmetal–organic frameworks (MOFs) as sorbents is a viable means\nof environmental preservation. In this investigation, we shed light\non the key features associated with MOFs that govern the selective\nuptake of a subclass of VOCs containing benzene, toluene, ethylbenzene,\nand xylenes (BTEX). We investigate, through a multistep computational\nframework including <i>ab initio</i> electronic structure\nand classical molecular dynamics simulations, the energetic and dynamical\nproperties associated with BTEX capture in three MOFs: HKUST-1, ZIF-8,\nand MIL-53. Our work demonstrates the importance of considering both\nstatic and dynamical properties upon introduction of guest molecules\nin such computational investigations. We elucidate the key geometric\nfactors associated with efficient capture of BTEX compounds and highlight\npossible postsynthetic modifications that can be used to produce next\ngeneration sorbents for BTEX capture.