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题名: Density functional theory study on the adsorption of dioxygen on small Pt-Pd clusters
作者: Li Na;  Guan Wen-Jia;  Wang Yan-Li;  Ma Lin;  Sun Ren-An;  Sun Gong-Quan
关键词: clusters ;  bridge site ;  charge transfer ;  density functional theory method
刊名: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
发表日期: 2007
卷: 26, 期:1, 页:63-78
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear ;  Crystallography
研究领域[WOS]: Chemistry ;  Crystallography
英文摘要: The electronic and physical properties of PtmPdn(m+n <= 5) metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method. The total energies, atomization energies, vibration frequencies, and charge distributions were reported. The Pt-Pt bridge site modified by Pd atoms was found to be the most active site for the dissociation of dioxygen, which was mainly due to the change of electronic structures of the Pt atoms in bimetallic Pt-Pd clusters.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  AB-INITIO ;  MOLECULAR CALCULATIONS ;  ELECTRONIC-STRUCTURES ;  INFRARED-SPECTRA ;  O-2 REDUCTION ;  COMPLEXES ;  PT(111) ;  OXYGEN ;  ELECTROCATALYSTS
语种: 英语
WOS记录号: WOS:000243778200013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140606
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Normal Univ, Sch Chem & Chem Engn, Dalian 116029, Peoples R China
2.Beijing 161 High Sch, Beijing 100031, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Direct Alcohol Fuel Cell Lab, Dalian 116023, Peoples R China

Recommended Citation:
Li Na,Guan Wen-Jia,Wang Yan-Li,et al. Density functional theory study on the adsorption of dioxygen on small Pt-Pd clusters[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2007,26(1):63-78.
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