Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?

Noemi Bosio; Andreas Schaefer; Henrik Grönbeck

doi:10.1088/1361-648X/ac4f7b

Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?

J Phys Condens Matter. 2022 Feb 25;34(17). doi: 10.1088/1361-648X/ac4f7b.

Authors

Noemi Bosio^{1

2}, Andreas Schaefer^{2

3}, Henrik Grönbeck^{1

2}

Affiliations

¹ Department of Physics, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
² Competence Centre for Catalysis, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
³ Department of Chemistry and Chemical Engineering, Chalmers University of Technology, SE-41296 Göteborg, Sweden.

PMID: 35086084
DOI: 10.1088/1361-648X/ac4f7b

Abstract

X-ray photoemission spectroscopy is a standard technique for materials characterization and the O 1s binding energy is commonly measured for oxides. Here we use density functional theory calculations to investigate how the O 1s binding energy in CeO₂(111) is influenced by the presence of oxygen vacancies. The case with point vacancies in CeO₂(111) is compared to complete reduction to Ce₂O₃. Reduction of CeO₂by oxygen vacancies is found to have a minor effect on the O 1s binding energy. The O 1s binding energy is instead clearly changed when the character of the chemical bond for the considered oxygen atom is modified by, for example, the formation of OH-groups or carbonates.

Keywords: DFT; XPS; ceria; oxygen vacancies.

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