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