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

Gabriela Jajko; Juan José Gutiérrez Sevillano; Sofia Calero; Wacław Makowski; Paweł Kozyra

doi:10.1021/acs.jpclett.3c00858

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

Gabriela Jajko, Juan José Gutiérrez Sevillano, Sofia Calero, Wacław Makowski, Paweł Kozyra (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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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.

Originele taal-2	Engels
Pagina's (van-tot)	5618-5623
Aantal pagina's	6
Tijdschrift	Journal of Physical Chemistry Letters
Volume	14
Nummer van het tijdschrift	24
DOI's	https://doi.org/10.1021/acs.jpclett.3c00858
Status	Gepubliceerd - 22 jun. 2023

Bibliografische nota

Funding Information:
This publication has been funded by the program “Excellence Initiative – Research University” at the Jagiellonian University. M. Szufla and Prof. D. Matoga are acknowledged for the synthesis of UiO-66 samples. J.J. Gutiérrez-Sevillano was partly supported by the Spanish Ministerio de Ciencia e Innovación (IJC2018-038162-I) and thanks C3UPO for the HPC support.

Financiering

This publication has been funded by the program “Excellence Initiative – Research University” at the Jagiellonian University. M. Szufla and Prof. D. Matoga are acknowledged for the synthesis of UiO-66 samples. J.J. Gutiérrez-Sevillano was partly supported by the Spanish Ministerio de Ciencia e Innovación (IJC2018-038162-I) and thanks C3UPO for the HPC support. This publication has been funded by the program “Excellence Initiative - Research University” at the Jagiellonian University. M. Szufla and Prof. D. Matoga are acknowledged for the synthesis of UiO-66 samples. J.J. Gutiérrez-Sevillano was partly supported by the Spanish Ministerio de Ciencia e Innovación (IJC2018-038162-I) and thanks C3UPO for the HPC support.

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10.1021/acs.jpclett.3c00858

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

abstract = "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.",

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AB - 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.

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

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