A DFT investigation of the effects of doped Pb atoms on Pd-n clusters (13 <= n <= 116)
文献类型：期刊论文
| 作者 | Wei, Lu1,2; Yao, Xiaoqian2; Tian, Xiao2; Cao, Meijuan1; Chen, Wenkai3; She, Yuanbin1; Zhang, Suojiang2 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2011-06-01 |
| 卷号 | 966期号:1-3页码:375-382 |
| 关键词 | Pd-Pb cluster Pd cluster DFT Geometry Electronic properties |
| ISSN号 | 2210-271X |
| 通讯作者 | She, YB |
| 英文摘要 | Basic 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | LOADED PD-PB/ALPHA-AL2O3 CATALYSTS ; ELECTROCATALYTIC ACTIVITY ; OXYGEN REDUCTION ; BIMETALLIC CATALYSTS ; SUPPORTED CATALYSTS ; GLYOXAL OXIDATION ; PT NANOALLOY ; THIN-FILMS ; HYDROGENATION ; PALLADIUM |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000291325100052 |
| 公开日期 | 2013-11-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4870]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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.,...&Zhang, Suojiang.(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. |
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来源：过程工程研究所
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