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首页> 外文期刊>RSC Advances >Revealing the properties of the cubic ZrO2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y2O3
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Revealing the properties of the cubic ZrO2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y2O3

机译：通过定期DFT计算揭示立方ZrO2（111）表面的特性：通过掺杂异价Y2O3的还原性和稳定性

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摘要

A detailed theoretical study concerning the formation of oxygen vacancies on the clean (111) surface of cubic ZrO2 and the structural and electronic properties of the (111) surface of yttria-stabilized zirconia (YSZ, 8 mol% Y2O3) was carried out using DFT methods in a periodic approach. For the formation of oxygen defects on the clean (111) surface, two different oxygen vacancy positions and two possible spin states for each position were investigated. Large vacancy formation energy, small relaxation and the presence of a highly localized state in the gap characterize the formation of oxygen defects on this surface. Regarding the yttria-stabilized surface, a systematic study of the stability, geometry and electronic structure of seven different configurations for Y atoms and oxygen vacancies on the surface was performed. The doping with Y2O3 stabilizes the cubic (111) ZrO2 surface and is accompanied by large relaxations of the O atoms NN to the vacancies. In addition, Y atoms preferentially occupy positions NNN to the defect. Despite the presence of V-O(2+) vacancies in YSZ, no mid-gap states have been observed in any of the studied arrangements. This study allowed identifying an accurate computational protocol and a suitable model of the (111) surface of YSZ, through the characterization of its structural and electronic properties. Both could be used to further elucidate the role of YSZ as electrolyte in SOFC applications, with a view to better clarifying the basic operating principles of low temperature solid oxide fuel cells (LT-SOFCs).
机译：使用DFT进行了详细的理论研究，涉及在干净的立方ZrO2（111）表面上形成氧空位以及氧化钇稳定的氧化锆（YSZ，8 mol％Y2O3）（111）表面的结构和电子性质。周期性方法中的方法。为了在干净的（111）表面上形成氧缺陷，研究了两个不同的氧空位和每个位置的两个可能的自旋态。大的空位形成能，小的弛豫和间隙中高度局部化状态的存在表征了该表面上氧缺陷的形成。关于氧化钇稳定的表面，对表面上Y原子和氧空位的七个不同构型的稳定性，几何形状和电子结构进行了系统研究。 Y 2 O 3的掺杂稳定了立方（111）ZrO2表面，并伴随着O原子NN向空位的大量弛豫。另外，Y原子优先占据缺陷的位置NNN。尽管YSZ中存在V-O（2+）空位，但在任何已研究的布置中均未观察到中间间隙状态。通过表征YSZ的结构和电子特性，这项研究可以确定YSZ（111）表面的准确计算协议和合适模型。两者均可用于进一步阐明YSZ在SOFC应用中作为电解质的作用，以期更好地阐明低温固体氧化物燃料电池（LT-SOFC）的基本工作原理。

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