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

105 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).",

keywords = "aberration corrected TEM, catalysis, ceria nanoparticle, mesoporous, molecular dynamics, nanorod, simulated crystallization",

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",

month = may,

day = "22",

doi = "10.1021/cm3003436",

language = "English",

volume = "24",

pages = "1811--1821",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

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TY - JOUR

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).

KW - aberration corrected TEM

KW - catalysis

KW - ceria nanoparticle

KW - mesoporous

KW - molecular dynamics

KW - nanorod

KW - simulated crystallization

UR - https://www.scopus.com/pages/publications/84861417311

U2 - 10.1021/cm3003436

DO - 10.1021/cm3003436

M3 - Article

AN - SCOPUS:84861417311

SN - 0897-4756

VL - 24

SP - 1811

EP - 1821

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 10

ER -

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

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