Defect Interactions in the CeO2–ZrO2–Y2O3 Solid Solution,The Journal of Physical Chemistry C

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Defect Interactions in the CeO2–ZrO2–Y2O3 Solid Solution
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-07-10 00:00:00 , DOI: 10.1021/acs.jpcc.7b03507
Steffen Grieshammer _{1,

2,

3}

Affiliation

The solid solutions CeO₂–ZrO₂ and CeO₂–ZrO₂–Y₂O₃ are of interest for applications in industrial catalysis and automotive exhaust purification and possess high oxygen storage capacity. The reduction properties are greatly influenced by the interaction of defects in the ceria host lattice. The large number of different defects complicates the description of these materials. In this study, the interactions of defects in cerium oxide substituted with zirconium oxide and yttrium oxide were investigated, both for stoichiometric and nonstoichiometric composition, by means of density functional theory and Monte Carlo simulations. From the simulations, the impact of defect interactions on the energy of reduction was obtained. In agreement with experimental data, substitution with zirconium oxide leads to a strong decrease of the energy of reduction, which originated from the association between oxygen vacancies and zirconium ions. Detailed analysis of the calculated structures reveals pronounced local relaxation as the origin of the strong association.

中文翻译：

CeO ₂ –ZrO ₂ –Y ₂ O ₃固溶体中的缺陷相互作用

固溶体CeO ₂ –ZrO ₂和CeO ₂ –ZrO ₂ –Y ₂ O ₃在工业催化和汽车尾气净化中的应用是令人感兴趣的，并具有高的储氧能力。还原性能受到二氧化铈主体晶格中缺陷相互作用的极大影响。大量不同的缺陷使这些材料的描述变得复杂。在这项研究中，通过密度泛函理论和蒙特卡洛模拟研究了化学计量组成和非化学计量组成的氧化铈中被氧化锆和氧化钇取代的缺陷之间的相互作用。从模拟中，获得了缺陷相互作用对还原能的影响。与实验数据一致，用氧化锆取代会大大降低还原能，其起源于氧空位与锆离子之间的缔合。对计算结构的详细分析表明，明显的局部松弛是强缔合的起源。

更新日期：2017-07-11

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