Science China Chemistry

, Volume 53, Issue 2, pp 402–410 | Cite as

First-principles calculation of core-level binding energy shift in surface chemical processes

  • ZhenHua Zeng
  • XiuFang Ma
  • WuChen Ding
  • WeiXue Li


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.


first principles core-level binding energy shift surface chemical processes 


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Copyright information

© Science in China Press and Springer Berlin Heidelberg 2010

Authors and Affiliations

  • ZhenHua Zeng
    • 1
    • 2
  • XiuFang Ma
    • 1
    • 2
  • WuChen Ding
    • 1
    • 2
  • WeiXue Li
    • 1
    • 2
  1. 1.State Key Laboratory of Catalysis and Center for Theoretical and Computational ChemistryChinese Academy of SciencesDalianChina
  2. 2.Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalianChina

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