Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method

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...

詳細記述

書誌詳細
出版年:Energies
主要な著者: Dongdong Ren, Kai Wu, Siyi Luo, Yongjie Li, Keting Gui, Zongliang Zuo, Xianjun Guo
フォーマット: 論文
言語:英語
出版事項: MDPI AG 2022-11-01
主題:
LaMnO<sub>3</sub>
NH<sub>3</sub>-SCR
DFT
NO<sub>x</sub> removal
オンライン･アクセス:https://www.mdpi.com/1996-1073/15/23/9099
_version_ 1850532836990255104
author Dongdong Ren
Kai Wu
Siyi Luo
Yongjie Li
Keting Gui
Zongliang Zuo
Xianjun Guo
author_facet Dongdong Ren
Kai Wu
Siyi Luo
Yongjie Li
Keting Gui
Zongliang Zuo
Xianjun Guo
author_sort Dongdong Ren
collection DOAJ
container_title Energies
description 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.
format Article
id doaj-art-e3d09623bcbe45429eac402bfb2a3b42
institution Directory of Open Access Journals
issn 1996-1073
language English
publishDate 2022-11-01
publisher MDPI AG
record_format Article
spelling doaj-art-e3d09623bcbe45429eac402bfb2a3b422025-08-19T22:39:23ZengMDPI AGEnergies1996-10732022-11-011523909910.3390/en15239099Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT MethodDongdong Ren0Kai Wu1Siyi Luo2Yongjie Li3Keting Gui4Zongliang Zuo5Xianjun Guo6School of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, ChinaTechnology Center, China Tobacco Jiangsu Industrial Co., Ltd., Nanjing 210019, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, ChinaSchool of Energy and Environment, Southeast University, Nanjing 210096, ChinaSchool of Environmental and Municipal Engineering, Qingdao University of Technology, Qingdao 266520, ChinaSchool of Environment and Material Engineering, Yantai University, Yantai 264005, ChinaLaMnO<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.https://www.mdpi.com/1996-1073/15/23/9099LaMnO<sub>3</sub>NH<sub>3</sub>-SCRDFTNO<sub>x</sub> removal
spellingShingle Dongdong Ren
Kai Wu
Siyi Luo
Yongjie Li
Keting Gui
Zongliang Zuo
Xianjun Guo
Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
LaMnO<sub>3</sub>
NH<sub>3</sub>-SCR
DFT
NO<sub>x</sub> removal
title Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
title_full Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
title_fullStr Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
title_full_unstemmed Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
title_short Study of the NH<sub>3</sub>-SCR Mechanism on LaMnO<sub>3</sub> Surfaces Based on the DFT Method
title_sort study of the nh sub 3 sub scr mechanism on lamno sub 3 sub surfaces based on the dft method
topic LaMnO<sub>3</sub>
NH<sub>3</sub>-SCR
DFT
NO<sub>x</sub> removal
url https://www.mdpi.com/1996-1073/15/23/9099
work_keys_str_mv AT dongdongren studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT kaiwu studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT siyiluo studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT yongjieli studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT ketinggui studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT zongliangzuo studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod
AT xianjunguo studyofthenhsub3subscrmechanismonlamnosub3subsurfacesbasedonthedftmethod

類似資料