Abstract
Modeling of high resolution nitrogen adsorption isotherms by the Grand Canonical Monte Carlo (GCMC) method for zirconia-pillared clays containing 20 wt.% of ZrO2 revealed that the pillars are comprised of separate Zr4(μ-OH)8(OH)m (H2O)n units (Zr4 tetramers) and their dimers (Zr8 complexes) as sheets or loose 3D structures. This agrees with the results of modeling of the condensation process in solution using the Density Functional Theory approach (DFT) and the semiempirical PM3 method. Bridging and terminal hydroxyls strongly bound with Zr cations are involved in anchoring supported Cu cations and Pt. This nanostructure of the active component as well as the developed micro- and mesoporosity appear to be responsible for the high performance of Pt+Cu/ZrPILC catalysts in the NOx selective reduction by propylene and decane in realistic feeds.
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Sadykov, V.A., Kuznetsova, T.G., Bunina, R.V. et al. Clays pillared by zirconia nanoparticles: structure, adsorption and catalytic properties. MRS Online Proceedings Library 876, 821 (2005). https://doi.org/10.1557/PROC-876-R8.21
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DOI: https://doi.org/10.1557/PROC-876-R8.21