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Open AccessArticle

Identification of Main Active Sites and the Role of NO2 on NOx Reduction with CH4 over In/BEA Catalyst: A Computational Study

by Erhao Gao 1,2, Hua Pan 1,*, Li Wang 1, Yao Shi 2,* and Jun Chen 1
1
College of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, China
2
College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China
*
Authors to whom correspondence should be addressed.
Catalysts 2020, 10(5), 572; https://doi.org/10.3390/catal10050572
Received: 29 April 2020 / Revised: 15 May 2020 / Accepted: 16 May 2020 / Published: 19 May 2020
The main active sites and the catalytic process in selective catalytic reduction of NOx by CH4 (CH4-SCR) on In/BEA catalyst were investigated by density functional theory (DFT) using a periodic model. The [InO]+ and [InOH]2+ moieties were constructed in the channel of periodic BEA zeolite representing the Lewis and Brønsted acid sites. The electronic structures [InO]+ and [InOH]2+ were analyzed, and it was found that the [InO]+ group were the main active sites for CH4 activation and NO/NO2 adsorption in the CH4-SCR process. CH4 molecules could be activated on the O site of the [InO]+ group in In/BEA, which was resulted from the strong interactions between the C-p orbital of the CH4 molecule and the O-p orbital of the [InO]+ group. CH4 activation was the initial step in CH4-SCR on In/BEA catalyst. NO2 molecules were essential in the SCR process, and they could be produced by NO reacting with gaseous O2 or the O atom of the [InO]+ group. The presence of NO2 could facilitate the key intermediate nitromethane (CH3NO2) formation and lower the reaction barrier in the SCR process. View Full-Text
Keywords: In/BEA; active sites; CH4 activation; SCR In/BEA; active sites; CH4 activation; SCR
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Gao, E.; Pan, H.; Wang, L.; Shi, Y.; Chen, J. Identification of Main Active Sites and the Role of NO2 on NOx Reduction with CH4 over In/BEA Catalyst: A Computational Study. Catalysts 2020, 10, 572.

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