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题名: First-principles calculation of core-level binding energy shift in surface chemical processes
作者: Zeng ZhenHua;  Ma XiuFang;  Ding WuChen;  Li WeiXue1
通讯作者: 李微雪
关键词: first principles ;  core-level binding energy shift ;  surface chemical processes
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2010-02-01
DOI: 10.1007/s11426-010-0086-z
卷: 53, 期:2, 页:402-410
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. Its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  AB-INITIO CALCULATIONS ;  STATE ;  RH ;  ADSORPTION ;  RH(111) ;  PT(111) ;  ETHANOL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000276578900014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103275
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Zeng ZhenHua,Ma XiuFang,Ding WuChen,et al. First-principles calculation of core-level binding energy shift in surface chemical processes[J]. SCIENCE CHINA-CHEMISTRY,2010,53(2):402-410.
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