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题名: Density function theory calculation of oxygen adsorption on Au (111) surface
作者: Zeng, ZH;  Deng, HQ;  Li, WX;  Hu, WY
关键词: surface adsorption ;  Au (111) surface ;  density functional theory ;  electronic properties
刊名: ACTA PHYSICA SINICA
发表日期: 2006-06-01
卷: 55, 期:6, 页:3157-3164
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: The oxygen adsorption on Au (111) surface has been studied systematically using density function theory (DFT). The adsorption energies, adsorption structures, work functions, density of electrons and projected density of states have been calculated in wide ranges of coverage. It is found that the fee-hollow site is the energetically favorable site for all the coverage range considered. The repulsive interaction has been identified, and the adsorption energy decreases with the coverage theta, while work function increases linearly with the coverage. It has been found that the O-Au interaction is very weak due to the fully occupied anti-bonding states from O 2p and Au 5d hybridization.
关键词[WOS]: PREFERENTIAL CO OXIDATION ;  LOW-TEMPERATURE OXIDATION ;  SUPPORTED GOLD CATALYSTS ;  DISSOCIATION ;  PROPYLENE ;  OXIDE ;  O-2 ;  TRANSITION ;  AU/AL2O3 ;  HYDROGEN
语种: 英语
WOS记录号: WOS:000238168500088
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140124
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.Hunan Univ, Dept Appl Phys, Changsha 410082, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Zeng, ZH,Deng, HQ,Li, WX,et al. Density function theory calculation of oxygen adsorption on Au (111) surface[J]. ACTA PHYSICA SINICA,2006,55(6):3157-3164.
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