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First-principles calculation of core-level binding energy shift in surface chemical processes
Zeng ZhenHua; Ma XiuFang; Ding WuChen; Li WeiXue1; Li WX(李微雪)
KeywordFirst Principles Core-level Binding Energy Shift Surface Chemical Processes
Source PublicationSCIENCE CHINA-CHEMISTRY
2010-02-01
DOI10.1007/s11426-010-0086-z
Volume53Issue:2Pages:402-410
Indexed BySCI
SubtypeArticle
Department5
Funding Project507
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; AB-INITIO CALCULATIONS ; STATE ; RH ; ADSORPTION ; RH(111) ; PT(111) ; ETHANOL
AbstractCombined 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.
Language英语
URL查看原文
WOS IDWOS:000276578900014
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/103275
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪)
Affiliation1.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
GB/T 7714
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.
APA Zeng ZhenHua,Ma XiuFang,Ding WuChen,Li WeiXue,&李微雪.(2010).First-principles calculation of core-level binding energy shift in surface chemical processes.SCIENCE CHINA-CHEMISTRY,53(2),402-410.
MLA Zeng ZhenHua,et al."First-principles calculation of core-level binding energy shift in surface chemical processes".SCIENCE CHINA-CHEMISTRY 53.2(2010):402-410.
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