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

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

This work aimed to investigate the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. These compounds are harmful to the environment as well as to living organisms. One of the materials that allows the capture...

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Veröffentlicht in:The journal of physical chemistry letters 2023-06, Vol.14 (24), p.5618-5623
Hauptverfasser: Jajko, Gabriela, Sevillano, Juan José Gutiérrez, Calero, Sofia, Makowski, Wacław, Kozyra, Paweł
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Physical Insights into Materials and Molecular Properties
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container_end_page 5623
container_issue 24
container_start_page 5618
container_title The journal of physical chemistry letters
container_volume 14
creator Jajko, Gabriela
Sevillano, Juan José Gutiérrez
Calero, Sofia
Makowski, Wacław
Kozyra, Paweł
description This work aimed to investigate the adsorption of toluene in UiO-66 materials. Toluene is a volatile, aromatic organic molecule that is recognized as the main component of VOCs. These compounds are harmful to the environment as well as to living organisms. One of the materials that allows the capture of toluene is the UiO-66. A satisfactory representation of the calculated isotherm steep front and sorption capacity compared to the experiment was obtained by reducing the force field σ parameter by 5% and increasing ε by 5%. Average occupation profiles, which are projections of the positions of molecules during pressure increase, as well as RDFs, which are designed to determine the distance of the center of mass of the toluene molecule from organic linkers and metal clusters, respectively, made it possible to explain the mechanism of toluene adsorption on the UiO-66 material.
doi_str_mv 10.1021/acs.jpclett.3c00858
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Physical Insights into Materials and Molecular Properties
title The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity
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