期刊
CHEMICAL PHYSICS LETTERS
卷 502, 期 1-3, 页码 63-68出版社
ELSEVIER
DOI: 10.1016/j.cplett.2010.12.015
关键词
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资金
- Australian Commonwealth Government
- Australian Research Council
- Orica Australia
Density functional theory within the GGA + U framework has been used to study surface slabs of Co3O4. The thermodynamic stability of the surfaces was assessed in terms of the surface free energy as a function of oxygen potential. At any given condition of temperature and oxygen partial pressure, the various (1 1 0) and (1 1 1) terminations are always less stable than the most stable (1 0 0) terminations. Under oxygen-rich conditions, a Co3O4 (1 0 0) surface exposing Co in octahedral positions is thermodynamically preferred, while under oxygen-lean conditions, a Co3O4 (1 0 0) surface exposing Co atoms in tetrahedral and octahedral positions is preferred. (C) 2010 Elsevier B.V. All rights reserved.
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