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    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

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    Authors
    Liu, J.
    Li, Xin Yong
    Zhao, Q.
    Hao, C.
    Zhang, D.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Liu, J. and Li, X.Y. and Zhao, Q. and Hao, C. and Zhang, D. 2013. 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. Environmental Science and Technology. 47 (9): pp. 4528-4535.
    Source Title
    Environmental Science and Technology
    DOI
    10.1021/es3049898
    ISSN
    0013-936X
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/8625
    Collection
    • Curtin Research Publications
    Abstract

    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.

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