LAPSE:2023.35529
Published Article
LAPSE:2023.35529
Study of the NH3-SCR Mechanism on LaMnO3 Surfaces Based on the DFT Method
Dongdong Ren, Kai Wu, Siyi Luo, Yongjie Li, Keting Gui, Zongliang Zuo, Xianjun Guo
May 2, 2023
LaMnO3 with perovskite structure is a SCR de-NOx catalyst with good performance at low temperatures. In this paper, the SCR reaction process on the 010 surface of LaMnO3 catalyst was studied by DFT method, to guide the development of catalysts and their effective application. The results obtained through research indicate that both E-R and L-H mechanisms exist on the catalyst surface. The NH3 molecule can be absorbed on L acid and then oxidized by lattice oxygen to form NH2. Then, NH2 can react with the NO molecule to form NH2NO and decompose to N2 and H2O. The NH3 can also be absorbed with hydroxyl to form NH4+, it can also react with NO to form NH2NO and then decompose. The NH4+ also can react with NO3− which is formed by NO oxidized when O2 is present, to participate in the rapid SCR process.
Keywords
DFT, LaMnO3, NH3-SCR, NOx removal
Suggested Citation
Ren D, Wu K, Luo S, Li Y, Gui K, Zuo Z, Guo X. Study of the NH3-SCR Mechanism on LaMnO3 Surfaces Based on the DFT Method. (2023). LAPSE:2023.35529
Author Affiliations
Ren D: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China [ORCID]
Wu K: Technology Center, China Tobacco Jiangsu Industrial Co., Ltd., Nanjing 210019, China
Luo S: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Li Y: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Gui K: School of Energy and Environment, Southeast University, Nanjing 210096, China
Zuo Z: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Guo X: School of Environment and Material Engineering, Yantai University, Yantai 264005, China
Journal Name
Energies
Volume
15
Issue
23
First Page
9099
Year
2022
Publication Date
2022-11-30
ISSN
1996-1073
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PII: en15239099, Publication Type: Journal Article
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