Study of S Poisoning Mechanism on LaMnO3 Perovskite Catalyst Surface Based on DFT Method

Author:

Ren Dongdong1ORCID,Wencong Hao1,Wei Li2,Pengyun Liu3,Luo Siyi1,Gui keting1,Zuo Zongliang1

Affiliation:

1. Qingdao University of Technology

2. shandong Ludong Road and Bridge Co.Ltd

3. shandong ludong road and bridge Co., Ltd

Abstract

Abstract The sulfur poisoning mechanism of low-temperature SCR de-NOx catalyst has always been one of the hot spots in academic circles. By studying the surface sulfur poisoning mechanism, low-temperature catalysts can be developed pertinently. In this paper, the mechanism of sulfur poisoning on the surface of LaMnO3 catalyst was studied by DFT theory, and the adsorption process of sulfur oxides on the surface and its influence on SCR reaction process, as well as the morphology and decomposition process of ammonium sulfate on the surface were calculated. The results show that sulfur oxides will be adsorbed on the surface and occupy the adsorption site, which will adversely affect the subsequent SCR reaction. At the same time, ammonium sulfate will accumulate on the catalyst surface, which will lead to sulfur poisoning.

Publisher

Research Square Platform LLC

Reference32 articles.

1. Ab initio energy-adjusted pseudopotentials for elements of groups;Bergner A;Mol Phys,1993

2. Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces;Gavin AL;Phys. Chem. Chem. Phys.,2017

3. Chen Xin G, Keting GS (2019) : Catalyst denitration activity and sulfur resistance of modified siderite catalyst. Journal of Fuel Chemistry and Technology. 47(3):370–377.Delley, B. (2000): From molecules to solids with the DMol3 approach. The Journal of Chemical Physics. 113(18): 7756–7764

4. Comparison of sulfur poisoning resistance of Ce/Mn doped γ-Fe2O3 (001) surface in NH3-SCR reaction with DFT method;Dongdong Ren K;Appl Surf Sci,2021

5. DFT studies on the heterogeneous oxidation of SO2 by oxygen functional groups on graphene;He Guangzhi H;Phys Chem Chem Phys,2016

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3