The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity.
J Phys Chem Lett
; 14(24): 5618-5623, 2023 Jun 22.
Article
em En
| MEDLINE
| ID: mdl-37310235
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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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Polônia
País de publicação:
EEUU
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ESTADOS UNIDOS
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ESTADOS UNIDOS DA AMERICA
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EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA