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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration
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Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

机译：氧化钇稳定的氧化锆中的质子缺陷：掺入，俘获和迁移

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摘要

Both classical and quantum mechanical simulation techniques have been applied to investigate the incorporation, migration and potential binding of protonic defects in bulk yttria-stabilised zirconia (YSZ). The calculated redox reaction energies are found to be high, although the reduction energies are lower than those of bulk cubic ZrO2 and are shown to decrease further with increasing Y content. The hydration energies for YSZ are also lower than the values calculated for bulk ZrO2 and are found to be lowest when the oxygen ion is in close proximity to at least one Y ion. Strong binding (proton trapping) energies are observed between the protons and additional acceptor dopants including Sc, Yb and Gd. These energies are found to vary significantly depending on local configuration and again are generally lower than the values for ZrO2. Density functional theory (DFT) calculations are used to determine energy barriers for proton transfers via neighbouring oxygen ions (Grotthuss-type mechanism). Energy barriers of 0.32-0.42 eV are obtained for the pathways with the closest O-O interatomic distances and are found to be very comparable to well-established proton conducting materials.
机译：经典和量子力学模拟技术都已被用于研究在大量的氧化钇稳定的氧化锆（YSZ）中质子缺陷的结合，迁移和潜在的结合。尽管还原能比本体立方ZrO2的还原能要低，但是计算出的氧化还原反应能却很高，而且还原能随着Y含量的增加而进一步降低。 YSZ的水合能也低于体积ZrO2的计算值，当氧离子与至少一个Y离子非常接近时，水合能最低。在质子与其他受主掺杂物（包括Sc，Yb和Gd）之间观察到强结合（质子俘获）能。发现这些能量根据局部构造而显着变化，并且通常再次低于ZrO 2的值。密度泛函理论（DFT）计算用于确定通过相邻氧离子进行质子转移的能垒（格罗特斯式机制）。对于具有最接近O-O原子间距离的路径，获得了0.32-0.42 eV的能垒，并且发现其与完善的质子传导材料非常相似。

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