Can oxygen vacancies in ceria surfaces be measured by O1s photoemission spectroscopy?. (27th April 2022)

• Record Type: Journal Article
• Authors: Bosio, Noemi; Schaefer, Andreas; Grönbeck, Henrik
• Is Part Of: Journal of physics. Volume 34:Number 17(2022)
• Publication Date: 2022-04-27
• Subjects: ceria -- XPS -- DFT -- oxygen vacancies; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac4f7b
• Languages: English
• ISSNs: 0953-8984

Abstract

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 Ce2 O3 . Reduction of CeO2 by 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.