The Study of SCR Mechanism on LaMn 1− x Fe x O 3 Catalyst Surface Based DFT

Dongdong Ren, Kangshuai Lin, Taipeng Mao, Siyi Luo (), Kaijie Liu, Zongliang Zuo and Keting Gui
Additional contact information
Dongdong Ren: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Kangshuai Lin: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Taipeng Mao: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Siyi Luo: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Kaijie Liu: Ganjiang Innovation Academy, Chinese Academy of Sciences, No. 1, Science Academy Road, Ganzhou 341000, China
Zongliang Zuo: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Keting Gui: School of Energy and Environment, Southeast University, Nanjing 210096, China

Energies, 2023, vol. 16, issue 22, 1-16

Abstract: Perovskite SCR catalysts have become a hot research topic in the field of de-NO x catalyst development. This article selects LaMnO 3 with high performance as the research object, modifies the catalyst by doping some iron elements instead of manganese elements, and applies density functional theory to study its reaction mechanism, providing theoretical reference for further research on perovskite. Research has found that several main reactants such as NH 3 , NO, and O 2 can form stable adsorption at the active site, with NO more inclined to adsorb at the nitrogen atom end at the active site. The oxidation of O 2 molecules after adsorption is greater than that of the active site. The adsorption capacity of the Mn active site of the catalyst before modification on the above molecules is weaker than that of the Fe active site introduced after modification. Under both anaerobic and aerobic conditions in the SCR reaction process, NH 3 molecules are first adsorbed at the active site, and then influenced by lattice oxygen under anaerobic conditions. Under aerobic conditions, they are gradually dehydrogenated and produce NH 2 and NH radicals. These two radicals react with NO molecules to form intermediate products in the form of NH 2 NO and NHNO molecules. Due to the instability of the intermediate products, they ultimately decompose into N 2 and H 2 O molecules. The introduction of Fe active sites can increase the generation of NH 2 and NH radicals during the reaction process and simplify the reaction process between NH 2 radicals and NO molecules, which will be conducive to the completion of the reaction.

Keywords: perovskite; NH 3 -SCR; first principle; mechanism (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1996-1073/16/22/7609/pdf (application/pdf)
https://www.mdpi.com/1996-1073/16/22/7609/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jeners:v:16:y:2023:i:22:p:7609-:d:1281617

Access Statistics for this article

Energies is currently edited by Ms. Agatha Cao

More articles in Energies from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().