Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2

Thi X T Sayle, Michelle Cantoni, Umananda M. Bhatta, Stephen C. Parker, Simon R. Hall, Günter Möbus, Marco Molinari, David Reid, Sudipta Seal, Dean C. Sayle

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63 Citations (Scopus)

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 CO 2 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: TiO 2 nanoparticles (photocatalysis), mesoporous ZnS (semiconductor band gap engineering), MgO (catalysis), CeO 2/YSZ interfaces (strained thin films; solid oxide fuel cells/nanoionics), and Li-MnO 2 (lithiation induced strain; energy storage).

Original languageEnglish
Pages (from-to)1811-1821
Number of pages11
JournalChemistry of Materials
Volume24
Issue number10
DOIs
Publication statusPublished - 22 May 2012
Externally publishedYes

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    Sayle, T. X. T., Cantoni, M., Bhatta, U. M., Parker, S. C., Hall, S. R., Möbus, G., Molinari, M., Reid, D., Seal, S., & Sayle, D. C. (2012). Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2. Chemistry of Materials, 24(10), 1811-1821. https://doi.org/10.1021/cm3003436