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Title: Extracting Chemical Information from XPS Spectra: A Perspective

Abstract

Important mechanisms that lead to features, often complex, in X-ray photoelectron spectroscopy (XPS) spectra are defined and described. It is shown that there is much information in an XPS spectrum that can be obtained by examining these features rather than examining only the shifts of main peaks between different materials. These mechanisms are presented with a focus on describing the underlying chemical and physical phenomena responsible for features of the XPS and on showing how these XPS features can be related to the properties and electronic structure of the material studied. While it is necessary to consider certain quantum mechanical rules, the mathematical formalism is not discussed. However, a general awareness of multiplet splittings, which are a result of angular momentum coupling combined with ligand field and spin-orbit splittings, and of covalent mixings in the metal-ligand bond of oxides is essential to properly interpret the significance of XPS features. A conceptual framework of shake excitation from bonding to anti-bonding orbitals is introduced to provide an understanding of the significance of XPS satellites. While the coupling of theory and measurement is required to extract quantitative information from XPS, it may be possible to obtain useful qualitative information directly from features ofmore » the XPS spectra provided that one takes into account more than only shifts of the XPS binding energies.« less

Authors:
 [1];  [2];  [3]
  1. UNIVERSITY OF NORTH TEXAS
  2. BATTELLE (PACIFIC NW LAB)
  3. Consultant
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1556897
Report Number(s):
PNNL-SA-137833
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Catalysis Letters
Additional Journal Information:
Journal Volume: 148; Journal Issue: 7
Country of Publication:
United States
Language:
English

Citation Formats

Bagus, Paul S., Ilton, Eugene S., and Nelin, Connie J. Extracting Chemical Information from XPS Spectra: A Perspective. United States: N. p., 2018. Web. doi:10.1007/s10562-018-2417-1.
Bagus, Paul S., Ilton, Eugene S., & Nelin, Connie J. Extracting Chemical Information from XPS Spectra: A Perspective. United States. doi:10.1007/s10562-018-2417-1.
Bagus, Paul S., Ilton, Eugene S., and Nelin, Connie J. Sun . "Extracting Chemical Information from XPS Spectra: A Perspective". United States. doi:10.1007/s10562-018-2417-1.
@article{osti_1556897,
title = {Extracting Chemical Information from XPS Spectra: A Perspective},
author = {Bagus, Paul S. and Ilton, Eugene S. and Nelin, Connie J.},
abstractNote = {Important mechanisms that lead to features, often complex, in X-ray photoelectron spectroscopy (XPS) spectra are defined and described. It is shown that there is much information in an XPS spectrum that can be obtained by examining these features rather than examining only the shifts of main peaks between different materials. These mechanisms are presented with a focus on describing the underlying chemical and physical phenomena responsible for features of the XPS and on showing how these XPS features can be related to the properties and electronic structure of the material studied. While it is necessary to consider certain quantum mechanical rules, the mathematical formalism is not discussed. However, a general awareness of multiplet splittings, which are a result of angular momentum coupling combined with ligand field and spin-orbit splittings, and of covalent mixings in the metal-ligand bond of oxides is essential to properly interpret the significance of XPS features. A conceptual framework of shake excitation from bonding to anti-bonding orbitals is introduced to provide an understanding of the significance of XPS satellites. While the coupling of theory and measurement is required to extract quantitative information from XPS, it may be possible to obtain useful qualitative information directly from features of the XPS spectra provided that one takes into account more than only shifts of the XPS binding energies.},
doi = {10.1007/s10562-018-2417-1},
journal = {Catalysis Letters},
number = 7,
volume = 148,
place = {United States},
year = {2018},
month = {7}
}

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