Theoretical studies on the mechanism of deNOx process in Cu–Zn bimetallic system – comparison of FAU and MFI zeolites
Authors:
- Izabela Kurzydym,
- Izabela Czekaj
Abstract
In the present study we propose a more promising catalyst for the deNOx process to eliminate harmful nitrogen oxides from the environment. The study was performed with a computer calculation using density functional theory (DFT) based on an ab initio method. Two zeolite catalysts, FAU and MFI, were selected with additional Cu–O–Zn bimetallic dimer adsorbed inside the pores of both zeolites. Based on the analysis of preliminary studies, the most probable way of co-adsorption of nitric oxide and ammonia was selected, which became the initial configuration for the reaction mechanism. Two types of mechanisms were proposed: with hydroxyl groups on a bridged position of the dimer or a hydroxyl group on one of the metal atoms of the dimer. Based on the results, it was determined that the FAU zeolite with a bimetallic dimer and an OH group on the zinc atom was the most efficient configuration with a relatively low energy barrier. The real advantage of the Cu–Zn system over FAU and MFI in hydrothermal conditions has been demonstrated in comparison to a conventional Cu–Cu catalyst.
- Record ID
- CUTd8d7a09c44c846349440efbe7c8ea997
- Publication categories
- ;
- Author
- Journal series
- Molecules, ISSN , e-ISSN 1420-3049, Biweekly
- Issue year
- 2022
- Vol
- 27
- No
- 1
- Pages
- [1-10]
- Article number
- 300
- Other elements of collation
- rys.; wykr.; Bibliografia (na s.) - 8-10; Bibliografia (liczba pozycji) - 53; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 27, Iss. 1, Spec. Iss.
- Substantive notes
- Special Issue: A Commemorative Special Issue Honoring Professor Donald Truhlar
- Art. zawiera Supplementary Material
- Keywords in English
- zeolites, deNOx, DFT, reaction mechanism, bimetallic catalysts
- ASJC Classification
- DOI
- DOI:10.3390/molecules27010300 Opening in a new tab
- URL
- https://www.mdpi.com/1420-3049/27/1/300 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/CUTd8d7a09c44c846349440efbe7c8ea997/
- URN
urn:pkr-prod:CUTd8d7a09c44c846349440efbe7c8ea997
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.