Adsorption states of typical intermediates on Ag/Al2O3 catalyst employed in the selective catalytic reduction of NOx by ethanol
文献类型：期刊论文
| 作者 | Deng, Hua; Yu, Yunbo; He, Hong |
| 刊名 | CHINESE JOURNAL OF CATALYSIS
 |
| 出版日期 | 2015-08 |
| 卷号 | 36期号:8页码:1312-1320 |
| 关键词 | Silver Alumina Nitrogen oxides Selective catalytic reduction Density functional theory |
| 英文摘要 | The adsorption of ethanol and important intermediates onto Ag/Al2O3 catalyst employed in the selective catalytic reduction of NO by ethanol was simulated by density functional theory. Considering the interaction between Ag metal and Al2O3 support, typical Ag-O-Al entities, i.e., Ag-O-Al-tetra and Ag-O-Al-octa (tetra = tetrahedral and octa = octahedral refer to the coordination sites of Al), were selected as potential adsorption sites on the surface of the catalyst. Ethanol, and enolic and isocyanate species were preferentially adsorbed and activated by Ag-O-Al-tetra entities rather than by Ag-O-Al-octa entities. The strong Lewis acidity of Al-tetra in the Ag-O-Al-tetra entity was very important, enabling the entity to accept an electron via forward donation from either the C-O sigma bond in ethanol or the N-C sigma bond in the -NCO species. Moreover, the hybridization of the Ag and Al orbitals was critical for electron back donation from the Ag-O-Al-tetra entity to the C-C pi bond in the enolic species or N-C pi bond in the -NCO species. The significant activation of the N-C bond in -NCO on the Ag-O-Al-tetra sites facilitated cleavage of -NCO to form N-2. Thus, we can conclude that the acidity of the Al site and the interaction between Ag and Al play key roles in the selective catalytic reduction of NO by ethanol over Ag/Al2O3. (C) 2015, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved. |
| 研究领域[WOS] | Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical |
| WOS记录号 | WOS:000359826000021 |
| 公开日期 | 2016-03-15 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/32461]  |
| 专题 | 生态环境研究中心_大气污染控制中心 |
| 推荐引用方式 GB/T 7714 | Deng, Hua,Yu, Yunbo,He, Hong. Adsorption states of typical intermediates on Ag/Al2O3 catalyst employed in the selective catalytic reduction of NOx by ethanol[J]. CHINESE JOURNAL OF CATALYSIS,2015,36(8):1312-1320. |
| APA | Deng, Hua,Yu, Yunbo,&He, Hong.(2015).Adsorption states of typical intermediates on Ag/Al2O3 catalyst employed in the selective catalytic reduction of NOx by ethanol.CHINESE JOURNAL OF CATALYSIS,36(8),1312-1320. |
| MLA | Deng, Hua,et al."Adsorption states of typical intermediates on Ag/Al2O3 catalyst employed in the selective catalytic reduction of NOx by ethanol".CHINESE JOURNAL OF CATALYSIS 36.8(2015):1312-1320. |
入库方式： OAI收割
来源：生态环境研究中心
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