期刊
PHYSICS LETTERS A
卷 378, 期 34, 页码 2570-2575出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2014.07.006
关键词
First-principles calculation; CeO2(111); Strain; Oxygen vacancy; Hydrogen adsorption
资金
- National Natural Science Foundation of China [11347186, 11147006, 11174070]
- Science Fund of Educational Department of Henan Province of China [14A140015]
- China Postdoctoral Science Foundation [2012M521399]
- Postdoctoral Research sponsorship in Henan Province [2011038]
- Foundation for the Key Young Teachers of Henan Normal University
- Start-up Foundation for Doctors of Henan Normal University
Using first-principles calculation, the effect of lattice strain on the oxygen vacancy formation at CeO2(111) surface has been investigated. The tensile strain facilitates the oxygen vacancy formation at the surface and the compressive strain hinders the process. This is in part due to the strengthening or weakening of the surface Ce-O bond under the lattice strain. On the other hand, a more open surface with a larger lattice constant can better accommodate the larger Ce3+ and thus facilitate the structural relaxation of the reduced surface. The studies on the strain effect on the atomic hydrogen adsorption at the defect-free CeO2(111) surface show that the adsorption strength monotonously increases with the increase of the lattice strain, further confirming the tunable surface chemical activity by lattice strain. (C) 2014 Elsevier B.V. All rights reserved.
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