Effect of lattice strain on the oxygen vacancy formation and hydrogen adsorption at CeO2(111) surface |
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Authors: | Dongwei Ma Zhansheng Lu Yanan Tang Tingxian Li Zhenjie Tang Zongxian Yang |
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Affiliation: | 1. School of Physics, Anyang Normal University, Anyang, Henan 455000, China;2. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, China;3. Department of Physics and Electronic Science, Zhengzhou Normal University, Zhengzhou, Henan 450044, China |
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Abstract: | 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. |
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Keywords: | First-principles calculation CeO2(111) Strain Oxygen vacancy Hydrogen adsorption |
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