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题名: Optical, Electrical, and Catalytic Properties of Metal Nanoclusters Investigated by ab initio Molecular Dynamics Simulation: A Mini Review
作者: Meng QG(孟庆国)
作者部门: 广州中国科学院沈阳自动化研究所分所
专著(文集)名: Photoinduced Processes at Surfaces and in Nanomaterials
编著者: Dmitri Kilin
出版者: American Chemical Society
出版地: Washington, DC
出版日期: 2015
ISBN号: 9780841230941
出处页码: 215-234
收录类别: EI
关键词: Metal nanocluster ; DFT method , Hydrogen desorption ; Thiolated Au nanocluster ; Surface reaction ; Photocatalysis
摘要: Metal nanoclusters (e.g. Pt, Pd, and Au) have been those of the most valuable catalysts that have been used in many catalytic fields of hydrogenation, fuel-cell technologies, and water splitting photo-catalytically, etc. In this mini review, the previous works from our group about the optical, electrical and catalytic properties of metal nanoclusters, such as Pt13, Pd13, and Au13, have been reviewed. Ab initio molecular dynamics simulation (AIMD) at a DFT (Density Functional Theory) level has been applied to simulate the catalytic properties. The results show that Pt13 and Pd13 nanocluster present interesting hydrogen reduction and molecular H2 desorption on the surface of the metal nanoclusters. An elementary hydrogen evolution mechanism on the metal nanocluster was established as Hads++Hads++ 2e-+ Mads→[Mads-Hads-Hads]→H2+ M (M metal). On the other hand, an Au nanocluster, which is protected by organic thiolate groups, was investigated by ab initio electron dynamics (AIED) calculation. The comparison between the protected and unprotected Au nanoclusters clarifies the contributions from Au core and organic thiolate ligands to the optical and electronic properties, such as photoexcitation, electron/hole relaxation, and energy dissipation, etc.
语种: 英语
产权排序: 1
内容类型: 专著章节/文集论文
URI标识: http://ir.sia.cn/handle/173321/17640
Appears in Collections:广州中国科学院沈阳自动化研究所分所_专著章节/文集论文

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Recommended Citation:
Meng QG. Optical, Electrical, and Catalytic Properties of Metal Nanoclusters Investigated by ab initio Molecular Dynamics Simulation: A Mini Review. Photoinduced Processes at Surfaces and in Nanomaterials. Washington, DC:American Chemical Society,2015:215-234.
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文件名: Optical, Electrical, and Catalytic Properties of Metal Nanoclusters.pdf
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