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Optical, Electrical, and Catalytic Properties of Metal Nanoclusters Investigated by ab initio Molecular Dynamics Simulation: A Mini Review
Meng QG(孟庆国)
Source PublicationPhotoinduced Processes at Surfaces and in Nanomaterials
ContributorDmitri Kilin
PublisherAmerican Chemical Society
Publication PlaceWashington, DC
Indexed ByEI
EI Accession number20160801971994
KeywordMetal Nanocluster Thiolated Au Nanocluster Dft Method Surface Reaction Hydrogen Desorption Photocatalysis
AbstractMetal 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.
Contribution Rank1
Document Type专著章节/文集论文
Corresponding AuthorMeng QG(孟庆国)
AffiliationShenyang Institute of Automation, Chinese Academy of Sciences, Guangzhou, China
Recommended Citation
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.
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