Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO2

    Authors

    T. X. T. Sayle; M. Cantoni; U. M. Bhatta; S. C. Parker; S. R. Hall; G. Mobus; M. Molinari; D. Reid; S. Seal;D. C. Sayle

    Comments

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    Abbreviated Journal Title

    Chem. Mat.

    Keywords

    ceria nanoparticle; mesoporous; nanorod; molecular dynamics; simulated; crystallization; aberration corrected TEM; catalysis; IN-SITU; NANOPARTICLES; SURFACES; NANOMATERIALS; NANOCRYSTALS; DEFORMATION; LITHIATION; DYNAMICS; ZIRCONIA; NANORODS; Chemistry, Physical; Materials Science, Multidisciplinary

    Abstract

    Atomistic simulations reveal that the chemical reactivity of ceria nanorods is increased when tensioned and reduced when compressed promising strain-tunable reactivity; the reactivity is determined by calculating the energy required to oxidize CO to CO2 by extracting oxygen from the surface of the nanorod. Visual reactivity "fingerprints", where surface oxygens are colored according to calculated chemical reactivity, are presented for ceria nanomaterials including: nanoparticles, nanorods, and mesoporous architectures. The images reveal directly how the nanoarchitecture (size, shape, channel curvature, morphology) and microstructure (dislocations, grain-boundaries) influences chemical reactivity. We show the generality of the approach, and its relevance to a variety of important processes and applications, by using the method to help understand: TiO2 nanoparticles (photocatalysis), mesoporous ZnS (semiconductor band gap engineering), MgO (catalysis), CeO2/YSZ interfaces (strained thin films; solid oxide fuel cells/nanoionics), and Li-MnO2 (lithiation induced strain; energy storage).

    Journal Title

    Chemistry of Materials

    Volume

    24

    Issue/Number

    10

    Publication Date

    1-1-2012

    Document Type

    Article

    Language

    English

    First Page

    1811

    Last Page

    1821

    WOS Identifier

    WOS:000304237500014

    ISSN

    0897-4756

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