Title

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

Authors

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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