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Cited by 406

The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.

Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces

Fabris, Stefano, Vicario, Gianpaolo, Balducci, Gabriele, de Gironcoli, Stefano, Baroni, Stefano·2005·The Journal of Physical Chemistry B
DOI 10.1021/jp0511698
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Abstract

The atomistic and electronic structures of oxygen vacancies on the (111) and (110) surfaces of ceria are studied by means of periodic density functional calculations. The removal of a neutral surface oxygen atom leaves back two excess electrons that are shown to localize on two cerium ions neighboring the defect. The resulting change of valency of these Ce ions (Ce4+ --> Ce3+) originates from populating tightly bound Ce 4f states and is modeled by adding a Hubbard U term to the traditional energy functionals. The calculated atomistic and electronic structures of the defect-free and reduced surfaces are shown to agree with spectroscopic and microscopic measurements. The preferential defect segregation and the different chemical reactivity of the (111) and (110) surfaces are discussed in terms of energetics and features in the electronic structure.

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Metadata

Authors
Fabris, S., Vicario, G., Balducci, G., de Gironcoli, S., & Baroni, S.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2005-11-12
Volume
109
Issue
48
Pages
22860-22867
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp0511698
OpenAlex
W2018727046
Cited by
406
References
29
FWCI
7.05
Type
journal article
Language
en
Open access
closed

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