Effect of lattice strain on the oxygen vacancy formation and hydrogen adsorption at CeO2(111) surface
Effect of lattice strain on the oxygen vacancy formation and hydrogen adsorption at CeO2(111) surface
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晶格应变对CeO2(111)表面氧空位形成和氢吸附的影响
DOI：
10.1016/j.physleta.2014.07.006
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发表时间：
2014-07-04
影响因子：
2.6
通讯作者：
Yang, Zongxian
中科院分区：
文献类型：
--
作者：
Ma, Dongwei;Lu, Zhansheng;Yang, Zongxian
采用第一性原理计算，研究了晶格应变对CeO 2（111）表面氧空位形成的影响。拉伸应变促进了表面氧空位的形成，而压缩应变阻碍了这一过程。这部分是由于在晶格应变下表面Ce-O键的加强或减弱。另一方面，具有较大晶格常数的更开放的表面可以更好地容纳较大的Ce 3+，从而促进还原表面的结构弛豫。对无缺陷CeO 2（111）表面原子氢吸附的应变效应研究表明，吸附强度随晶格应变的增加而单调增加，进一步证实了晶格应变对表面化学活性的可调性。(C)2014爱思唯尔有限公司版权所有。
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.