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

doi:10.1021/cm3003436

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

Research output: Contribution to journal › Article › peer-review

97 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 language	English
Pages (from-to)	1811-1821
Number of pages	11
Journal	Chemistry of Materials
Volume	24
Issue number	10
DOIs	https://doi.org/10.1021/cm3003436
Publication status	Published - 22 May 2012
Externally published	Yes

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

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).",

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author = "Sayle, {Thi X T} and Michelle Cantoni and Bhatta, {Umananda M.} and Parker, {Stephen C.} and Hall, {Simon R.} and G{\"u}nter M{\"o}bus and Marco Molinari and David Reid and Sudipta Seal and Sayle, {Dean C.}",

year = "2012",

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doi = "10.1021/cm3003436",

language = "English",

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T1 - Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO 2

AU - Sayle, Thi X T

AU - Cantoni, Michelle

AU - Bhatta, Umananda M.

AU - Parker, Stephen C.

AU - Hall, Simon R.

AU - Möbus, Günter

AU - Molinari, Marco

AU - Reid, David

AU - Seal, Sudipta

AU - Sayle, Dean C.

PY - 2012/5/22

Y1 - 2012/5/22

N2 - 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).

AB - 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).

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KW - catalysis

KW - ceria nanoparticle

KW - mesoporous

KW - molecular dynamics

KW - nanorod

KW - simulated crystallization

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

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