First-principles calculation of core-level binding energy shift in surface chemical processes |
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| Authors: | ZENG ZhenHua MA XiuFang DING WuChen & LI WeiXue State Key Laboratory of Catalysis Center for Theoretical Computational Chemistry Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian China |
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| Affiliation: | ZENG ZhenHua,MA XiuFang,DING WuChen & LI WeiXue* State Key Laboratory of Catalysis , Center for Theoretical , Computational Chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China |
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| Abstract: | 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,... |
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| Keywords: | first principles core-level binding energy shift surface chemical processes |
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