Insight into the mechanism of selective catalytic reduction of NO x by propene over the Cu/Ti0.7Zr0.3O 2 catalyst by fourier transform infrared spectroscopy and density functional theory calculations
MetadataShow full item record
The mechanism of selective catalytic reduction of NOx by propene (C3H6-SCR) over the Cu/Ti0.7Zr 0.3O2 catalyst was studied by in situ Fourier transform infrared (FTIR) spectroscopy and density functional theory (DFT) calculations. Especially, the formation and transformation of cyanide (-CN species) during the reaction was discussed. According to FTIR results, the excellent performance of the Cu/Ti0.7Zr0.3O2 catalyst in C 3H6-SCR was attributed to the coexistence of two parallel pathways to produce N2 by the isocyanate (-NCO species) and -CN species intermediates. Besides the hydrolysis of the -NCO species, the reaction between the -CN species and nitrates and/or NO2 was also a crucial pathway for the NO reduction. On the basis of the DFT calculations on the energy of possible intermediates and transition states at the B3LYP/6-311 G (d, p) level of theory, the reaction channel of -CN species in the SCR reaction was identified and the role of -CN species as a crucial intermediate to generate N2 was also confirmed from the thermodynamics view. In combination of the FTIR and DFT results, a modified mechanism with two parallel pathways to produce N2 by the reaction of -NCO and -CN species over the Cu/Ti0.7Zr0.3O2 catalyst was proposed. © 2013 American Chemical Society.
Showing items related by title, author, creator and subject.
The selective catalytic reduction of NO with propene over Cu-supported Ti-Ce mixed oxide catalysts: Promotional effect of ceriaLiu, J.; Li, Xin Yong; Zhao, Q.; Zhang, D.; Ndokoye, P. (2013)A series of Cu-supported Ti-Ce mixed oxide catalysts (Cu/Ti1-xCexO2), with x = 0, 0.1, 0.2, 0.3, 0.5, 1.0, were evaluated for selective catalytic reduction (SCR) of NO with C 3H6 under lean-burn conditions, and the ...
Effect of zirconium on the structure and activity of Cu/Ti 1-xZr xO 2 catalysts for selective catalytic reduction of NO with C 3H 6Liu, J.; Li, Xin Yong; Zhao, Q.; Zhang, D. (2012)Mixed oxides of 5 wt% Cu/Ti 1-xZr xO 2 (x = 0, 0.3, 0.5, 0.7, 1.0) were synthesized using the impregnation-urea coprecipitation method and the catalysts prepared were assessed for the selective catalyst reduction (SCR) ...
Combined Spectroscopic and Theoretical Approach to Sulfur-Poisoning on Cu-Supported Ti–Zr Mixed Oxide Catalyst in the Selective Catalytic Reduction of NOLiu, J.; Li, Xin Yong; Zhao, Q.; Hao, C.; Wang, Shaobin; Tade, Moses (2014)The SO2-poisoning on a Cu-supported Ti–Zr mixed oxide catalyst (Cu/Ti0.7Zr0.3O2−δ) in selective catalytic reduction (SCR) of NOx with C3H6 was investigated, and the different effects of SO2 at varying reaction temperatures ...