Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy

Selective adsorption of DMSO on two chlorinated calixarene type scaffolds

“…Porous materials such as zeolites, activated carbons, resins amongst others are widely used or researched in the separation of liquid solutions due to their ability to selectively adsorb guests on their surface. Separation by way of adsorption is a technically viable approach due to its economic advantage and also for the fact that it avoids heating which may lead to the degradation of heat sensitive components in the system of interest 2 , it is also considered viable and efficient because it allows recycling of both adsorbate and adsorbent 3 . The adsorption of guest material unto a porous host can be quantitatively applied to separate or recover certain compounds from mixtures or solutions 2,4 , used as sensor devices 5,6 .…”

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

“…Recent work in 2020 by Bretón et al compiled BTEX concentrations around the globe, where benzene concentrations were found to be as high as 123 μg m –3 . While natural degradation mechanisms do exist for BTEX compounds, such as reduction through interaction with OH and nitrate radicals present in the atmosphere, concentrations at problematic levels persist. − With this being the case, generating safe and effective capture mechanisms of these toxic pollutants has garnered keen interest in recent years, and metal–organic frameworks (MOFs) have been identified as promising candidates for this application. − MOFs are nanoporous crystalline materials generated through the linkage of inorganic metal-oxide nodes with organic ligands, leading to a class of materials which are highly tunable through the interchange of building components, swapping of coordinating metal centers, and functionalization of organic ligands. − Owing to these unique tunable properties, there has been a significant increase in experimental efforts to utilize them for BTEX removal. − However, weak physical interactions between the aromatic pollutants and organic ligands on the MOF are difficult to analyze experimentally. Thus, computational characterization of these critical interactions has proven to be a very valuable tool for systematically improving uptake of similar target compounds. − In this study, we contribute to these efforts through the systematic computational investigation of the host–guest interactions between the BTEX compounds and Cu-HKUST-1, Al-MIL-53, and Zn-ZIF-8 interfaces (Figure ).…”