daohang fenxiangbox searchbox qikanlogonew daohangnew searchboxnew navrightzone footerzone paper
English
Chinese 简体中文 English English
Home > Journals > Computational Materials Science
‹ Previous Article Next Article ›

Experimental and DFT study of the adsorption and activation of NH3 and NO on Mn-based spinels supported on TiO2 catalysts for SCR of NOx AITranslate

De Fang; Da Li; Feng He; Junlin Xie; Chaochao Xiong; Yuanlei Chen
Wuhan University of Technology;National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center), Shenzhen 518055; Wuhan University of Technology; Wuhan University of Technology;National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center), Shenzhen 518055;National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center), Shenzhen 518055
AITranslate
Publisher: Elsevier
Share Citation Information Add to Favorites

    Scan to share on WeChat or Moments

Use WeChat scan.
Share with WeChat friends or Moments

Abstract AITranslate

CuMn2O4 and NiMn2O4 spinels supported on TiO2 were prepared by the impregnation method, and their efficiencies of selective catalytic reduction (SCR) of NOx with NH3 in the simulated flue gas were researched. The two kinds of catalysts showed high NH3-SCR activity for NOx removal over a range of temperature (353–453 K). According to the in situ diffuse reflectance infrared transform spectroscopy (in situ DRIFTS) test, a larger quantity of adsorbed NH3 was detected for CuMn2O4 when NH3 was introduced, and NiMn2O4 provided a larger adsorption amount of NO when NO was introduced. Meanwhile, the corresponding slab models were constructed by density functional theory (DFT) calculations to investigate the adsorption of NH3 and NO molecules. The DFT calculations of NO adsorption were in agreement with the results that were observed by the experiments. Graphical abstract CuMn2O4 and NiMn2O4 spinels supported on TiO2 showed high NH3-SCR activity that could be promoted by the NH3 absorption, while DFT calculations of NO adsorptions over the catalysts were in agreement with the experimental results. Download : Download high-res image (204KB) Download : Download full-size image

KeyWords AITranslate

No data

Basic Information:

DOI：https://doi.org/10.1016/j.commatsci.2019.01.025

Chinese Library Classification Number:

Citation Information:

CuMn2O4 and NiMn2O4 spinels supported on TiO2 were prepared by the impregnation method, and their efficiencies of selective catalytic reduction (SCR) of NOx with NH3 in the simulated flue gas were researched. The two kinds of catalysts showed high NH3-SCR activity for NOx removal over a range of temperature (353–453 K). According to the in situ diffuse reflectance infrared transform spectroscopy (in situ DRIFTS) test, a larger quantity of adsorbed NH3 was detected for CuMn2O4 when NH3 was introduced, and NiMn2O4 provided a larger adsorption amount of NO when NO was introduced. Meanwhile, the corresponding slab models were constructed by density functional theory (DFT) calculations to investigate the adsorption of NH3 and NO molecules. The DFT calculations of NO adsorption were in agreement with the results that were observed by the experiments. Graphical abstract CuMn2O4 and NiMn2O4 spinels supported on TiO2 showed high NH3-SCR activity that could be promoted by the NH3 absorption, while DFT calculations of NO adsorptions over the catalysts were in agreement with the experimental results. Download : Download high-res image (204KB) Download : Download full-size image

quote

GB/T 7714-2015 [1] De Fang, Da Li, Feng He, et al. Computational Materials Science, 2019(160). DOI:10.1016/j.commatsci.2019.01.025.
MLA [1] De Fang, et al., Computational Materials Science, no. 160, 2019, https://doi.org/10.1016/j.commatsci.2019.01.025.
APA [1] De Fang, Da Li, Feng He, Junlin Xie, Chaochao Xiong, & Yuanlei Chen. (2019). Computational Materials Science(160). https://doi.org/10.1016/j.commatsci.2019.01.025
IEEE [1] De Fang, Da Li, Feng He, Junlin Xie, Chaochao Xiong, and Yuanlei Chen, Computational Materials Science, no. 160, 2019, doi: 10.1016/j.commatsci.2019.01.025.