Change in the nature of ZSM-5 zeolite depending on the type of metal adsorbent–the analysis of DOS and orbitals for iron species
Authors:
- Izabela Kurzydym,
- Alberto Garbujo,
- Pierdomenico Biasi,
- Izabela Czekaj
Abstract
Transition-metal-modified zeolites have recently gained the greatest interest among scientists. Ab initio calculations within the density functional theory were used. The exchange and correlation functional was approximated with the Perdew–Burke–Ernzerhof (PBE) functional. Cluster models of ZSM-5 (Al2Si18O53H26) zeolites were used with Fe particles adsorbed above aluminum. The adsorption of three iron adsorbates inside the pores of the ZSM-5 zeolite—Fe, FeO and FeOH—was carried out with different arrangements of aluminum atoms in the zeolite structure. The DOS diagram and the HOMO, SOMO and LUMO molecular orbitals for these systems were analyzed. It has been shown that depending on the adsorbate and the position of aluminum atoms in the pore structure of the zeolite, the systems can be described as insulators or conductors, which significantly affects their activity. The main aim of the research was to understand the behavior of these types of systems in order to select the most efficient one for a catalytic reaction.
- Record ID
- CUTab8c88b658e647e8a2e15885b92e94a1
- Publication categories
- ;
- Author
- Journal series
- International Journal of Molecular Sciences, ISSN 1661-6596, e-ISSN 1422-0067, Biweekly
- Issue year
- 2023
- Vol
- 24
- No
- 4
- Pages
- [1-12]
- Article number
- 3374
- Other elements of collation
- rys.; wykr.; Bibliografia (na s.) - 11-12; Bibliografia (liczba pozycji) - 41; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 24, Iss. 4, Spec. Iss.
- Substantive notes
- This article belongs to the Special Issue: Selected Papers Associated with the Modeling and Design of Molecular Materials (MDMM 2022) Conference
- Keywords in English
- ZSM-5, DFT, DOS, orbitals, zeolite, iron
- ASJC Classification
- ; ; ; ; ; ; ;
- DOI
- DOI:10.3390/ijms24043374 Opening in a new tab
- URL
- https://www.mdpi.com/1422-0067/24/4/3374 Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 140
- Score source
- journalList
- Score
- Publication indicators
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTab8c88b658e647e8a2e15885b92e94a1/
- URN
urn:pkr-prod:CUTab8c88b658e647e8a2e15885b92e94a1
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