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
文献类型：期刊论文
| 作者 | Fu, Yu ; He, Guangzhi; Shan, Yulong; Du, Jinpeng; He, Hong
|
| 刊名 | CATALYSIS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2022-09-20 |
| 卷号 | 12期号:18页码:5524-5532 |
| 关键词 | CU-CHA HYDROTHERMAL STABILITY SCR REACTION CU/SSZ-13 NH3-SCR ZEOLITES DENO(X) COMPLEXES SSZ-13 SITES |
| ISSN号 | 2044-4753 |
| 英文摘要 | 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. |
| 源URL | [https://ir.rcees.ac.cn/handle/311016/47422]  |
| 专题 | 生态环境研究中心_大气污染控制中心 |
| 作者单位 | 1.Chinese Acad Sci, Inst Urban Environm, Ctr Excellence Reg Atmospher Environm, Xiamen 361021, Peoples R China 2.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100085, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：生态环境研究中心
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