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Citation: Hua Deng, Yunbo Yu, Hong He. Adsorption states of typical intermediates on Ag/Al₂O₃ catalyst mployed in the selective catalytic reduction of NO_x by ethanol[J]. Chinese Journal of Catalysis, ;2015, 36(8): 1312-1320. doi: 10.1016/S1872-2067(15)60873-7 shu

Adsorption states of typical intermediates on Ag/Al₂O₃ catalyst mployed in the selective catalytic reduction of NO_x by ethanol

1.
State Key Joint Laboratory of Environment Simulation and Pollution Control, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China

Corresponding author: Yunbo Yu, Hong He,
Received Date: 19 March 2015
Available Online: 23 April 2015
Fund Project: 国家自然科学基金(21373261和21177142) (21373261和21177142) 国家高技术研究发展计划(863计划, 2013AA065301). (863计划, 2013AA065301)

The adsorption of ethanol and important intermediates onto Ag/Al₂O₃ catalyst employed in the selective catalytic reduction of NO_x by ethanol was simulated by density functional theory. Considering the interaction between Ag metal and Al₂O₃support, 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 σ bond in ethanol or the N-C σ 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 π bond in the enolic species or N-C π 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 N₂. 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_x by ethanol over Ag/Al₂O₃.
- Silver,
- Alumina,
- Nitrogen oxides,
- Selective catalytic reduction,
- Density functional theory
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Adsorption states of typical intermediates on Ag/Al2O3 catalyst mployed in the selective catalytic reduction of NOx by ethanol

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通讯作者: 陈斌, bchen63@163.com

Adsorption states of typical intermediates on Ag/Al₂O₃ catalyst mployed in the selective catalytic reduction of NO_x by ethanol