Promotion of the selective catalytic reduction of NOx with NH3 over microporous Cu-SSZ-13 by H2O and OH groups at low temperatures: a density functional theory study

	Promotion of the selective catalytic reduction of NOx with NH3 over microporous Cu-SSZ-13 by H2O and OH groups at low temperatures: a density functional theory study
	Fu, Yu; He, Guangzhi; Shan, Yulong ; Du, Jinpeng; He, Hong
	2022-09-20
Source Publication	CATALYSIS SCIENCE & TECHNOLOGY
ISSN	2044-4753
Volume	12 Issue:18 Pages:5524-5532
Abstract	The successful commercialization of microporous Cu-SSZ-13 catalysts in the selective catalytic reduction (SCR) of NOx with NH3 has attracted extensive attention and debate on the mechanism of their excellent activity and water resistance. Herein, the complete standard NH3-SCR reaction pathways over Cu-SSZ-13 were investigated via density functional theory (DFT) calculations, and a water/OH group-mediated NH3-SCR mechanism over Cu-SSZ-13 was reported. We found that the activation of NO at the Cu sites and the participation of water significantly reduce the energy barrier for the regeneration of (CuOH)-O-II(NH3)(3)(+) active sites. Moreover, the coupling effect of Bronsted acid and Cu-OH sites not only shortens the reaction pathway but also further reduces the energy barrier for the decomposition of the key intermediate NH2NO. These findings advance the atomic level understanding of the NH3-SCR reaction and provide insight into the excellent low-temperature NH3-SCR activity and water resistance of microporous Cu-SSZ-13 catalysts.
Department	大气环境与污染控制实验室 ; 大气环境与污染控制实验室
Keyword	CU-CHA HYDROTHERMAL STABILITY SCR REACTION CU/SSZ-13 NH3-SCR ZEOLITES DENO(X) COMPLEXES SSZ-13 SITES
Document Type	期刊论文
Identifier	https://ir.rcees.ac.cn/handle/311016/47422
Collection	大气环境与污染控制实验室
Affiliation	1.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100085, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Urban Environm, Ctr Excellence Reg Atmospher Environm, Xiamen 361021, Peoples R China
Recommended Citation GB/T 7714	Fu, Yu,He, Guangzhi,Shan, Yulong,et al. Promotion of the selective catalytic reduction of NOx with NH3 over microporous Cu-SSZ-13 by H2O and OH groups at low temperatures: a density functional theory study[J]. CATALYSIS SCIENCE & TECHNOLOGY,2022,12(18):5524-5532.
APA	Fu, Yu,He, Guangzhi,Shan, Yulong,Du, Jinpeng,&He, Hong.(2022).Promotion of the selective catalytic reduction of NOx with NH3 over microporous Cu-SSZ-13 by H2O and OH groups at low temperatures: a density functional theory study.CATALYSIS SCIENCE & TECHNOLOGY,12(18),5524-5532.
MLA	Fu, Yu,et al."Promotion of the selective catalytic reduction of NOx with NH3 over microporous Cu-SSZ-13 by H2O and OH groups at low temperatures: a density functional theory study".CATALYSIS SCIENCE & TECHNOLOGY 12.18(2022):5524-5532.

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