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  Electronic structure of reduced CeO2(111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations

Paier, J., Nellin, C. J., Bagus, P. S., Plucienik, A., Kuhlenbeck, H., & Freund, H.-J. (2022). Electronic structure of reduced CeO2(111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations. Journal of Electron Spectroscopy and Related Phenomena, 257: 147088. doi:10.1016/j.elspec.2021.147088.

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 Creators:
Paier, Joachim1, Author
Nellin, Connie J.2, Author
Bagus, Paul S.3, Author
Plucienik, Agata4, Author           
Kuhlenbeck, Helmut4, Author           
Freund, Hans-Joachim4, Author           
Affiliations:
1Institut für Chemie, Humboldt-Universität zu Berlin, Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099, Berlin, Germany, ou_persistent22              
26008 Maury’s Trail, Austin, TX, 78730, USA, ou_persistent22              
3Department of Chemistry, University of North Texas, Denton, TX, 76203-5017, USA, ou_persistent22              
4Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: Based on both, ab-initio cluster calculations as well as periodic density functional based loss function calculations, we have assigned the origins of the valence electron excitation regime in electron energy loss spectra of well-ordered ceria films in (111) orientation at various states of reduction as well as after exposing the reduced films to hydrogen from the gas phase (Li et al, Angew. Chem. Int. Ed., 58 (2019) 14686–14693). The explicit calculation of intensity distributions using the dipole approximation allow us to draw conclusions about the nature of oxygen vacancies, which occur upon reduction and how those interact with hydrogen to form hydride species.

The present study also reports a brief discussion of vibrational excitations of hydrogen loaded ceria and corroborates previous interpretations, based on inelastic neutron scattering.

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Language(s): eng - English
 Dates: 2021-04-012021-06-112021-06-162022-06-14
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.elspec.2021.147088
 Degree: -

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Title: Journal of Electron Spectroscopy and Related Phenomena
  Abbreviation : J. Electron Spectrosc. Relat. Phenom.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 257 Sequence Number: 147088 Start / End Page: - Identifier: ISSN: 0368-2048
CoNE: https://pure.mpg.de/cone/journals/resource/954925524767