Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
oleh: Dongdong Ren, Kai Wu, Siyi Luo, Yongjie Li, Keting Gui, Zongliang Zuo, Xianjun Guo
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2022-11-01 |
Deskripsi
LaMnO<sub>3</sub> with perovskite structure is a SCR de-NO<sub>x</sub> catalyst with good performance at low temperatures. In this paper, the SCR reaction process on the 010 surface of LaMnO<sub>3</sub> 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<sub>3</sub> molecule can be absorbed on L acid and then oxidized by lattice oxygen to form NH<sub>2</sub>. Then, NH<sub>2</sub> can react with the NO molecule to form NH<sub>2</sub>NO and decompose to N<sub>2</sub> and H<sub>2</sub>O. The NH<sub>3</sub> can also be absorbed with hydroxyl to form NH<sub>4</sub><sup>+</sup>, it can also react with NO to form NH<sub>2</sub>NO and then decompose. The NH<sub>4</sub><sup>+</sup> also can react with NO<sub>3</sub><sup>−</sup> which is formed by NO oxidized when O<sub>2</sub> is present, to participate in the rapid SCR process.