The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity

This work aimed to investigate the adsorption of toluenein UiO-66materials. Toluene is a volatile, aromatic organic molecule that isrecognized as the main component of VOCs. These compounds are harmfulto the environment as well as to living organisms. One of the materialsthat allows the capture of toluene is the UiO-66. A satisfactory representationof the calculated isotherm steep front and sorption capacity comparedto the experiment was obtained by reducing the force field sigma parameter by 5% and increasing epsilon by 5%. Average occupation profiles,which are projections of the positions of molecules during pressureincrease, as well as RDFs, which are designed to determine the distanceof the center of mass of the toluene molecule from organic linkersand metal clusters, respectively, made it possible to explain themechanism of toluene adsorption on the UiO-66 material.

Automated summary

This study investigated the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. The UiO-66 material was found to successfully capture toluene through adjustments to the force field parameters and analysis of occupation profiles and radial distribution functions. These findings provide an understanding of the mechanism of toluene adsorption on UiO-66.