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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Dongdong Ren & Kai Wu & Siyi Luo & Yongjie Li & Keting Gui & Zongliang Zuo & Xianjun Guo, 2022. "Study of the NH 3 -SCR Mechanism on LaMnO 3 Surfaces Based on the DFT Method," Energies, MDPI, vol. 15(23), pages 1-18, November.
    • Handle: RePEc:gam:jeners:v:15:y:2022:i:23:p:9099-:d:989785
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