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首页> 外文期刊>Advanced Functional Materials >Atomistic Study of a CaTiO_3-Based Mixed Conductor: Defects, Nanoscale Clusters, and Oxide-Ion Migration
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Atomistic Study of a CaTiO_3-Based Mixed Conductor: Defects, Nanoscale Clusters, and Oxide-Ion Migration

机译：CaTiO_3基混合导体的原子学研究：缺陷，纳米级簇和氧化物离子迁移

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摘要

Mixed oxide-ion and electronic conductivity can be exploited in dense ceramic membranes for controlled oxygen separation as a means of producing pure oxygen or integrating with catalytic oxidation. Atomistic simulation has been used to probe the energetics of defects, dopant-vacancy association, nanoscale cluster formation, and oxide-ion transport in mixed-conducting CaTiO_3. The most favorable energetics for trivalent dopant substitution on the Ti site are found for Mn~(3+) and Sc~(3+). Dopant-vacancy association is predicted for pair clusters and neutral trimers. Low binding energies are found for Sc~(3+) in accordance with the high oxide-ion conductivity of Sc-doped CaTiO_3. The preferred location for Fe~(4+) is in a hexacoordinated site, which supports experimental evidence that Fe~(4+) promotes the termination of defect chains and increases disorder. A higher oxide-ion migration energy for a vacancy mechanism is predicted along a pathway adjacent to an Fe~(3+) ion rather than Fe~(4+) and Ti~(4+), consistent with the higher observed activation energies for ionic transport in reduced CaTi(Fe)O_(3-δ).
机译：可以在致密陶瓷膜中利用混合的氧离子和电子电导率来控制氧的分离，以此作为生产纯氧或与催化氧化结合的手段。原子模拟已用于探测混合导电CaTiO_3中的缺陷，掺杂物-空位缔合，纳米级团簇形成和氧化物离子传输的能量学。对于Mn〜（3+）和Sc〜（3+），发现了Ti位点上三价掺杂剂替代的最有利的能量学。可以预测对簇和中性三聚体的掺杂空位关联。根据掺杂Sc的CaTiO_3的高氧化物离子电导率，发现Sc〜（3+）的结合能低。 Fe〜（4+）的首选位置在六配位位点，这支持实验证据表明Fe〜（4+）促进缺陷链的终止并增加无序性。沿着与Fe〜（3+）离子相邻而不是与Fe〜（4+）和Ti〜（4+）相邻的路径，预测了更高的空位机理氧化物离子迁移能，这与观察到的更高的活化能一致。还原的CaTi（Fe）O_（3-δ）中的离子迁移。

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