2 research outputs found
Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO<sub>2</sub>
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<sub>2</sub> 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<sub>2</sub> nanoparticles (photocatalysis),
mesoporous ZnS (semiconductor band gap engineering), MgO (catalysis),
CeO<sub>2</sub>/YSZ interfaces (strained thin films; solid oxide fuel
cells/nanoionics), and Li-MnO<sub>2</sub> (lithiation induced strain;
energy storage)
Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO<sub>2</sub>
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<sub>2</sub> 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<sub>2</sub> nanoparticles (photocatalysis),
mesoporous ZnS (semiconductor band gap engineering), MgO (catalysis),
CeO<sub>2</sub>/YSZ interfaces (strained thin films; solid oxide fuel
cells/nanoionics), and Li-MnO<sub>2</sub> (lithiation induced strain;
energy storage)