Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties
Novel Aspects of the Conduction Mechanisms of Electrolytes Containing Tetrahedral Moieties
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DOI：
10.1002/fuce.201000044
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发表时间：
2011-02
期刊：
影响因子：
2.8
通讯作者：
E. Kendrick;J. Kendrick;A. Orera;Pooja M. Panchmatia;M. Islam;P. Slater
中科院分区：
文献类型：
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作者：
E. Kendrick;J. Kendrick;A. Orera;Pooja M. Panchmatia;M. Islam;P. Slater
传统上，具有萤石和钙钛矿结构的材料在氧化物离子/质子传导固体电解质领域的研究中占主导地位。在这种情况下，关键缺陷是氧化物离子空位，并且传导通过简单的空位跳跃机制进行。近年来，人们对替代结构类型的兴趣越来越大，其中许多结构类型包含四面体部分。对于这些新系统，理解缺陷的容纳和传导机制的性质对于优化它们的电导率是重要的，并且有助于靶向可能显示高氧化物离子/质子传导的相关结构。对一系列含有四面体部分的系统进行了计算机模拟研究，包括磷灰石型La9.33+ xGe 6 O26 +3x/2，cuspidine型La 4Ga 2-xTixO 9 +x/2和La 1-xBa 1 + xGaO 4-x/2。阴离子缺陷的类型（空位或间隙），它们的位置和影响它们的掺入的因素进行了讨论。此外，建模数据，以帮助了解他们的传导机制，显示新的方面，包括在传导过程中的四面体部分的重要作用。
Traditionally materials with the fluorite and perovskite structures have dominated the research in the area of oxide ion/proton conducting solid electrolytes. In such cases, the key defects are oxide ion vacancies, and conduction proceeds via a simple vacancy hopping mechanism. In recent years, there has been growing interest in alternative structure types, many of which contain tetrahedral moieties. For these new systems, an understanding of the accommodation of defects and the nature of the conduction mechanism is important for the optimisation of their conductivities, as well as to help target related structures that may display high oxide ion/proton conduction. Computer modelling studies on a range of systems containing tetrahedral moieties are presented, including apatite‐type La9.33+xGe6O26+3x/2, cuspidine‐type La4Ga2–xTixO9+x/2 and La1–xBa1+xGaO4–x/2. The type of anion defect (vacancy or interstitial), their location and the factors affecting their incorporation are discussed. In addition, modelling data to help to understand their conduction mechanisms are presented, showing novel aspects including the important role of the tetrahedral moieties in the conduction processes.