CAS OpenIR  > 多相复杂系统国家重点实验室
A DFT investigation of the effects of doped Pb atoms on Pd-n clusters (13 <= n <= 116)
Wei, Lu1,2; Yao, Xiaoqian2; Tian, Xiao2; Cao, Meijuan1; Chen, Wenkai3; She, Yuanbin1; Zhang, Suojiang2; She, YB
2011-06-01
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume966Issue:1-3Pages:375-382
AbstractBasic properties of cuboctahedral Pd-Pb clusters ranging from 13 to 116 atoms were studied by computational analysis, and the effects of doped Pb atoms on Pd clusters were investigated. The average bond length of Pd-Pb clusters was found to be similar to 0.1 A longer than pure ones, but doped Pb atoms did not constantly expand the Pd-Pd bond lengths in Pd-Pb clusters owing to size effect. In addition, doped Pb atom changed the thickness of surface phase and surface morphology of Pd cluster. The chemical activity of Pd clusters could be enhanced by the doped Pd atoms, although an enough size was required. Lead atoms essentially changed the surface charge population of Pd clusters. The Pd atoms in Pd-Pb clusters were seen to become more electrophilic than in pure Pd clusters, and the probability of being attacked by nucleophilic reagent could be comparable with that of being attacked by electrophilic reagent. Total electron density and deformation electron density revealed that the nature of interaction between metal atoms was metal bond. Weak covalent bond might exist when clusters were in small size. (C) 2011 Elsevier B.V. All rights reserved.
KeywordPd-pb Cluster Pd Cluster Dft Geometry Electronic Properties
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.comptc.2011.03.041
Indexed BySCI
Language英语
WOS KeywordLOADED PD-PB/ALPHA-AL2O3 CATALYSTS ; ELECTROCATALYTIC ACTIVITY ; OXYGEN REDUCTION ; BIMETALLIC CATALYSTS ; SUPPORTED CATALYSTS ; GLYOXAL OXIDATION ; PT NANOALLOY ; THIN-FILMS ; HYDROGENATION ; PALLADIUM
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000291325100052
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/4870
Collection多相复杂系统国家重点实验室
Corresponding AuthorShe, YB
Affiliation1.Beijing Univ Technol, Inst Green Chem & Fine Chem, Beijing 100124, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
3.Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
Recommended Citation
GB/T 7714
Wei, Lu,Yao, Xiaoqian,Tian, Xiao,et al. A DFT investigation of the effects of doped Pb atoms on Pd-n clusters (13 <= n <= 116)[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,966(1-3):375-382.
APA Wei, Lu.,Yao, Xiaoqian.,Tian, Xiao.,Cao, Meijuan.,Chen, Wenkai.,...&She, YB.(2011).A DFT investigation of the effects of doped Pb atoms on Pd-n clusters (13 <= n <= 116).COMPUTATIONAL AND THEORETICAL CHEMISTRY,966(1-3),375-382.
MLA Wei, Lu,et al."A DFT investigation of the effects of doped Pb atoms on Pd-n clusters (13 <= n <= 116)".COMPUTATIONAL AND THEORETICAL CHEMISTRY 966.1-3(2011):375-382.
Files in This Item:
File Name/Size DocType Version Access License
20131105-911-复件 1-s2(1796KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wei, Lu]'s Articles
[Yao, Xiaoqian]'s Articles
[Tian, Xiao]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wei, Lu]'s Articles
[Yao, Xiaoqian]'s Articles
[Tian, Xiao]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wei, Lu]'s Articles
[Yao, Xiaoqian]'s Articles
[Tian, Xiao]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.