Szczegóły publikacji
Opis bibliograficzny
The influence of UiO-66 metal-organic framework structural defects on adsorption and separation of hexane isomers / Andrzej SŁAWEK, Gabriela Jajko, Karolina Ogorzały, David Dubbeldam, Thijs J. H. Vlugt, Wacław Makowski // Chemistry : a European Journal ; ISSN 0947-6539. — 2022 — vol. 28 iss. 29 art. no. e202200030, s. 1–10. — Bibliogr. s. 9–10, Abstr. — Publikacja dostępna online od: 2022-03-21
Autorzy (6)
- AGHSławek Andrzej
- Jajko Gabriela
- Ogorzały Karolina
- Dubbeldam David
- Vlugt Thijs J. H.
- Makowski Wacław
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 140357 |
|---|---|
| Data dodania do BaDAP | 2022-06-06 |
| Tekst źródłowy | URL |
| DOI | 10.1002/chem.202200030 |
| Rok publikacji | 2022 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Chemistry : a European Journal |
Abstract
In this work, adsorption properties of the UiO-66 metal–organic framework were investigated, with particular emphasis on the influence of structural defects. A series of UiO-66 samples were synthesized and characterized using a wide range of experimental techniques. Type I adsorption isotherms for low-temperature adsorption of N2 and Ar showed that micropore volume and specific surface area significantly increase with the number of defects. Adsorption of hexane isomers in UiO-66 was studied by means of quasi-equilibrated temperature-programmed desorption and adsorption (QE-TPDA) experimental and Monte Carlo simulation techniques. QE-TPDA profiles revealed that only defect-free UiO-66 exhibits distinct two adsorption states. This technique also yielded high-quality adsorption isobars that were successfully recreated using Grand-Canonical Monte Carlo molecular simulations, which, however, required refinement of the existing force fields. The calculations demonstrated the detailed mechanism of adsorption and separation of hexane isomers in the UiO-66 structure. The preferred tetrahedral cages provide suitable voids for bulky molecules, which is the reason for unusual “reverse” selectivity of UiO-66 towards di-branched alkanes. Interconnection of the tetrahedral cavities due to missing organic linkers greatly reduces the selectivity of the defected material.