Study of the NH 3 -SCR Mechanism on LaMnO 3 Surfaces Based on the DFT Method

Dongdong Ren (), Kai Wu, Siyi Luo (), Yongjie Li, Keting Gui, Zongliang Zuo and Xianjun Guo
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Dongdong Ren: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Kai Wu: Technology Center, China Tobacco Jiangsu Industrial Co., Ltd., Nanjing 210019, China
Siyi Luo: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Yongjie Li: 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
Zongliang Zuo: School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, China
Xianjun Guo: School of Environment and Material Engineering, Yantai University, Yantai 264005, China

Energies, 2022, vol. 15, issue 23, 1-18

Abstract: LaMnO 3 with perovskite structure is a SCR de-NO x catalyst with good performance at low temperatures. In this paper, the SCR reaction process on the 010 surface of LaMnO 3 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 NH 3 molecule can be absorbed on L acid and then oxidized by lattice oxygen to form NH 2 . Then, NH 2 can react with the NO molecule to form NH 2 NO and decompose to N 2 and H 2 O. The NH 3 can also be absorbed with hydroxyl to form NH 4 + , it can also react with NO to form NH 2 NO and then decompose. The NH 4 + also can react with NO 3 − which is formed by NO oxidized when O 2 is present, to participate in the rapid SCR process.

Keywords: LaMnO 3; NH 3 -SCR; DFT; NO x removal (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: 2022
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