Next Article in Journal
Enantioselective Epoxidation by Flavoprotein Monooxygenases Supported by Organic Solvents
Previous Article in Journal
Pd-Catalyzed Intermolecular Dehydrogenative Heck Reactions of Five-Membered Heteroarenes
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
College of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, China
College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China
Authors to whom correspondence should be addressed.
Catalysts 2020, 10(5), 572;
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
Show Figures

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Search more from Scilit
Back to TopTop