期刊
CHEMISTRY OF MATERIALS
卷 24, 期 10, 页码 1811-1821出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm3003436
关键词
ceria nanoparticle; mesoporous; nanorod; molecular dynamics; simulated crystallization; aberration corrected TEM; catalysis
资金
- Engineering and Physical Sciences Research Council [EP/H005838/1, EP/H001298/1, EP/H001220/1] Funding Source: researchfish
- EPSRC [EP/H001298/1, EP/H005838/1, EP/H001220/1] Funding Source: UKRI
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).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据