Optical, Electrical, and Catalytic Properties of Metal Nanoclusters Investigated by ab initio Molecular Dynamics Simulation: A Mini Review
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
2015
ISBN号978-0-8412-3094-1
出处页码215-234
收录类别EI
EI收录号20160801971994
关键词Metal Nanocluster Thiolated Au Nanocluster Dft Method Surface Reaction Hydrogen Desorption 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
文献类型专著章节/文集论文
条目标识符http://ir.sia.cn/handle/173321/17640
专题广州中国科学院沈阳自动化研究所分所
通讯作者Meng QG(孟庆国)
作者单位Shenyang Institute of Automation, Chinese Academy of Sciences, Guangzhou, China
推荐引用方式
GB/T 7714
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.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Optical, Electrical,(1797KB)专著章节/文集论文 开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Meng QG(孟庆国)]的文章
百度学术
百度学术中相似的文章
[Meng QG(孟庆国)]的文章
必应学术
必应学术中相似的文章
[Meng QG(孟庆国)]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Optical, Electrical, and Catalytic Properties of Metal Nanoclusters.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。