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

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. and others. (2012) Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2. Chemistry of Materials, 24 (10). pp. 1811-1821. ISSN 08974756 (ISSN). (doi:10.1021/cm3003436) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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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). © 2012 American Chemical Society.

Item Type: Article
DOI/Identification number: 10.1021/cm3003436
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Chem. Mater. [Field not mapped to EPrints] AD - Department of Engineering and Applied Science, Cranfield University, Defence Academy of the United Kingdom, Shrivenham SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - NanoLAB Centre, Department of Materials Science and Engineering, Sheffield University, Sheffield S1 3JD, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, United Kingdom [Field not mapped to EPrints] AD - Complex Functional Materials Group, School of Chemistry, University of Bristol, Bristol BS8 1TS, Avon, United Kingdom [Field not mapped to EPrints] AD - Advanced Materials Processing and Analysis Center, University of Central Florida, Orlando, FL 32816, United States [Field not mapped to EPrints] AD - NanoScience Technology Center, University of Central Florida, Orlando, FL 32816, United States [Field not mapped to EPrints] AD - Mechanical Materials and Aerospace Engineering, University of Central Florida, Orlando, FL 32816, United States [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: aberration corrected TEM, catalysis, ceria nanoparticle, mesoporous, molecular dynamics, nanorod, simulated crystallization, Aberration-corrected, Atomistic simulations, Ceria nanoparticles, Channel curvature, Induced strain, Lithiation, Mesoporous, MgO, Nano-architecture, Semiconductor band gap, Strained thin films, Surface oxygen, TiO, Catalysis, Catalytic oxidation, Cerium compounds, Manganese oxide, Mesoporous materials, Molecular dynamics, Nanoparticles, Nanorods, Oxygen, Photocatalysis, Titanium dioxide, Zinc sulfide, Carbon dioxide
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 27 Jan 2015 16:20 UTC
Last Modified: 29 May 2019 14:06 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46777 (The current URI for this page, for reference purposes)
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