Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets

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	Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets
	Huang, Rao ; Wen, Yu-Hua ; Shao, Gui-Fang ; Zhu, Zi-Zhong ; Sun, Shi-Gang ; Wen YH(文玉华) ; Shao GF(邵桂芳) ; Zhu ZZ(朱梓忠) ; Sun SG(孙世刚)
刊名	http://dx.doi.org/10.1021/jp401423z
	2013-04-04
关键词	Agglomeration Catalyst activity Electronic structure Melting Nanoparticles Palladium Shells (structures) Thermodynamic stability
英文摘要	Nanosized metallic particles with high-index facets have exhibited excellent electrocatalytic activity and thus attracted intense interests over the past few years. Moreover, bimetallic particles with high-index facets could further enhance the catalytic activity by the synergy effects of high-index facets and electronic structures of the alloy. In this article, we employed atomistic simulations to investigate the thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles respectively enclosed by {210} and {310} facets. The ground-state energy calculations indicated that the {210} faceted nanoparticles are more structurally stable than the {310} faceted ones. More importantly, it has been discovered that the former possess better thermal and shape stabilities than the latter. The Lindemann index was introduced to shed light on the melting mechanism, and the atomic distribution function was adopted to describe the diffusion tendency. For these two high-index terminated Au-Pd bimetallic nanoparticles, the core and the shell exhibit different thermal evolution as they are heated to melting, though the melting generally proceeds from the shell into the core. Beyond the overall melting, Au atoms prefer to aggregate near the surface to favor the minimization of the total energy. These results are helpful for understanding the composition, shape, and thermodynamic properties of high-index faceted nanoparticles and therefore could be of great importance to the development of bimetallic core-shell nanocatalysts with both high reactivity and excellent stability. ? 2013 American Chemical Society.
语种	英语
出版者	American Chemical Society
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/91946]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Huang, Rao,Wen, Yu-Hua,Shao, Gui-Fang,et al. Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets[J]. http://dx.doi.org/10.1021/jp401423z,2013.
APA	Huang, Rao.,Wen, Yu-Hua.,Shao, Gui-Fang.,Zhu, Zi-Zhong.,Sun, Shi-Gang.,...&孙世刚.(2013).Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets.http://dx.doi.org/10.1021/jp401423z.
MLA	Huang, Rao,et al."Thermal stability and shape evolution of tetrahexahedral Au-Pd core-shell nanoparticles with high-index facets".http://dx.doi.org/10.1021/jp401423z (2013).