Structure and Stability of the (001) Surface of Co3O4

Atomic-scale structures and energetics of the Co3O4 (001) surface are studied combining high-resolution transmission electron microscopy observations and density functional theory calculations. The results show that the surface remains perfectly bulk-truncated in a wide range of oxygen chemical pote...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2020-11, Vol.124 (47), p.25790-25795
Main Authors: Liu, Linhan, Cheng, Zhiying, Li, Yadong, Zhu, Jing, Yu, Rong
Format: Article
Language:English
Subjects:
C: Surfaces, Interfaces, Porous Materials, and Catalysis
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Summary:Atomic-scale structures and energetics of the Co3O4 (001) surface are studied combining high-resolution transmission electron microscopy observations and density functional theory calculations. The results show that the surface remains perfectly bulk-truncated in a wide range of oxygen chemical potentials. This is in sharp contrast to Fe3O4, for which the (001) surface is stabilized by the formation of cationic point defects. Besides the well-known “subsurface cation vacancy” structure, which is stable for Fe3O4 (001) at high chemical potentials of oxygen, a new structure of Fe3O4 (001) involving surface interstitials and subsurface vacancies is shown here to be stable at low chemical potentials of oxygen. The different surface behaviors between Co3O4 and Fe3O4 can be attributed to the different formation energies of point defects.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.0c06555