| Title: | The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity |
| Author(s): | Jajko G; Sevillano JJG; Calero S; Makowski W; Kozyra P; |
| Address: | "Faculty of Chemistry, Jagiellonian University in Krakow, Gronostajowa 2, 30-387 Krakow, Poland. Doctoral School of Exact and Natural Sciences, Jagiellonian University in Krakow, Lojasiewicza 11, 30-348 Krakow, Poland. Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera Km. 1, Seville ES-41013, Spain. Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands" |
| DOI: | 10.1021/acs.jpclett.3c00858 |
| ISSN/ISBN: | 1948-7185 (Electronic) 1948-7185 (Linking) |
| 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 sigma parameter by 5% and increasing epsilon 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" |
| Notes: | "PubMed-not-MEDLINEJajko, Gabriela Sevillano, Juan Jose Gutierrez Calero, Sofia Makowski, Waclaw Kozyra, Pawel eng 2023/06/13 J Phys Chem Lett. 2023 Jun 22; 14(24):5618-5623. doi: 10.1021/acs.jpclett.3c00858. Epub 2023 Jun 13" |
