Mechanistic Insights into Hydration of Solid Oxides,Chemistry of Materials

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Mechanistic Insights into Hydration of Solid Oxides
Chemistry of Materials ( IF 7.2 ) Pub Date : 2017-12-15 00:00:00 , DOI: 10.1021/acs.chemmater.7b03476
Yuhang Jing ₁ , Hiroshige Matsumoto ₂ , Narayana R. Aluru

Affiliation

Some of the solid oxide materials, used in solid oxide fuel and electrolysis cells, are known to conduct protons once they are hydrated. However, the mechanisms by which solid oxide materials get hydrated is not clear. By performing detailed density functional theory calculations, we investigate hydration of two typical solid oxides with a single-crystal structure—a proton-conducting yttrium-doped strontium zirconate (SZY) and an oxide ion-conducting yttria-stabilized zirconia (YSZ). We suggest a four-step process to understand the hydration of solid oxides—water adsorption on the surface, proton migration from the surface to bulk, proton migration in the bulk, and oxide ion vacancy migration in the bulk. The hydroxide ion migration with a lower energy barrier, compared to the proton hopping mechanism, is proposed for the conduction of proton between the surface and subsurface of the perovskite oxide. Our analysis provides mechanistic insights into the hydration of single-crystal SZY and nonhydration of single-crystal YSZ. The study presented here not only explains the hydration of materials but also provides the importance of structural rearrangement when a proton is incorporated into the bulk of the solid oxide material.

中文翻译：

固体氧化物水合机理的见解

已知用于固体氧化物燃料和电解池中的某些固体氧化物材料一旦被水合即可传导质子。但是，固体氧化物材料水合的机理尚不清楚。通过执行详细的密度泛函理论计算，我们研究了两种典型的具有单晶结构的固体氧化物的水合作用，即质子传导钇掺杂的锆酸锶锶和氧化物稳定传导氧化钇的氧化锆（YSZ）。我们建议采用一个四步过程来了解固体氧化物的水合过程：水在表面上的吸附，质子从表面到大块的迁移，质子在大块中的迁移以及氧化物离子空位在大块中的迁移。与质子跳跃机制相比，氢氧离子迁移的能垒更低提出了在钙钛矿氧化物的表面和亚表面之间传导质子的方法。我们的分析为单晶SZY的水合和单晶YSZ的非水合提供了机械方面的见解。此处提供的研究不仅解释了材料的水合作用，而且还提供了将质子掺入大部分固体氧化物材料中时结构重排的重要性。

更新日期：2017-12-15

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