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题名: Melting Phase Transitions and Catalytic Activity of Bilayer Gold Nanoclusters
作者: 王延颋 ;  Rashkeev, Sergey N.
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
出版日期: 2009
卷号: 113, 期号:24, 页码:10517-10520
关键词: CO OXIDATION ;  SUPPORTED GOLD ;  NANOPARTICLES ;  TEMPERATURE ;  CLUSTERS ;  PARTICLES ;  CHEMISTRY ;  TITANIA
学科分类: Physics
通讯作者: Rashkeev, SN , Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA
部门归属: [Wang, YT; Rashkeev, SN] Idaho Natl Lab, Ctr Adv Modeling & Simulat, Idaho Falls, ID 83415 USA; [Wang, YT] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China
英文摘要: Recent experiments in oxidation catalysis indicate that bilayer gold nanostructures exhibit exceptional catalytic activity at ambient temperatures. Here we use molecular dynamics simulations to show that an unsupported bilayer gold nanocluster has a melting transition smeared out over a broad temperature range. The transition is characterized by an interplay between the intralayer and interlayer diffusion processes, and the transition temperature region ranges from about 300 to 1200 K. We suggest that surface thermal instabilities of partially melted bilayer gold nanoclusters result in their exceptional catalytic activity at ambient temperatures. For gold nanoclusters with more than two layers, the melting transition temperature range narrows, and the activity of the cluster decreases due to the suppression of surface fluctuations. These results systematically explain experimental observations showing that catalytic ability of gold nanoclusters decreases with size.
资助者: INL Laboratory Directed Research and Development program; U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office[DE-AC07-051D14517]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]; High Performance Computer Center at Idaho National Laboratory
收录类别: SCI
原文出处: 查看原文
WOS记录号: WOS:000266930400034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/5294
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Recommended Citation:
Wang, Yanting,Rashkeev, Sergey N.. Melting Phase Transitions and Catalytic Activity of Bilayer Gold Nanoclusters[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(24):10517-10520.
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