Change in the Nature of ZSM-5 Zeolite Depending on the Type of Metal Adsorbent-The Analysis of DOS and Orbitals for Iron Species

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 (A...

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Bibliographic Details
Published in:International journal of molecular sciences 2023-02, Vol.24 (4), p.3374
Main Authors: Kurzydym, Izabela, Garbujo, Alberto, Biasi, Pierdomenico, Czekaj, Izabela
Format: Article
Language:English
Subjects:
Adsorbates
Adsorption
Aluminum
Analysis
Density functional theory
Density of states
Energy
Insulators
Iron
Metals
Molecular orbitals
Transition metals
Zeolites
Zeolites - chemistry
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Summary: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 (Al Si O H ) 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.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms24043374