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首页> 外文期刊>Advanced energy materials >Protons Enhance Conductivities in Lithium Halide Hydroxide/Lithium Oxyhalide Solid Electrolytes by Forming Rotating Hydroxy Groups
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Protons Enhance Conductivities in Lithium Halide Hydroxide/Lithium Oxyhalide Solid Electrolytes by Forming Rotating Hydroxy Groups

机译：质子通过形成旋转的羟基来增强卤化锂氢氧化物/卤氧化锂固体电解质中的电导率

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摘要

Li-halide hydroxides (Li2OHX) and Li-oxyhalides (Li3OX) have emerged as new classes of low-cost, lightweight solid state electrolytes (SSE) showing promising Li-ion conductivities. The similarity in the lattice parameters between them, careless synthesis, and insufficient rigor in characterization often lead to erroneous interpretations of their compositions. Finally, moisture remaining in the synthesis or cell assembling environment and variability in the equivalent circuit models additionally contribute to significant errors in their properties. Thus, there remains a controversy about the real values of Li-ion conductivities in such SSEs. Here an ultra-fast synthesis and comprehensive material characterization is utilized to report on the ionic conductivities of contaminant-free Li2+xOH(1-x)Cl (x=0-0.7), and Li2OHBr not exceeding 10(-4) S cm(-1) at 110 degrees C. Using powerful combination of experimental and numerical approaches, it is demonstrated that the presence of H in these SSEs yields significantly higher Li+ -ionic conductivity. Born-Oppenheimer molecular dynamics simulations show excellent agreement with experimental results and reveal an unexpected mechanism for faster Li+ transport. It involves rotation of a short OH-group in SSEs, which opens lower-energy pathways for the formation of Frenkel defects and highly-correlated Li+ jumps. These findings will reduce the existing confusions and show new avenues for tuning SSE compositions for further improved Li-ion conductivities.
机译：卤化锂氢氧化物（Li2OHX）和卤化锂（Li3OX）已作为新型低成本，轻量级固态电解质（SSE）出现，显示出令人振奋的锂离子电导率。它们之间晶格参数的相似性，粗心的合成以及不够严格的表征常常导致对它们的成分的错误解释。最后，残留在合成或电池组装环境中的水分以及等效电路模型中的可变性还会导致其性能出现重大误差。因此，在此类SSE中，关于锂离子电导率的实际价值仍然存在争议。在这里，利用超快合成和全面的材料表征来报告无污染的Li2 + xOH（1-x）Cl（x = 0-0.7）和Li2OHBr不超过10（-4）S cm的离子电导率（-1）在110摄氏度。使用实验方法和数值方法的强有力组合，证明在这些SSE中存在H会产生更高的Li +离子电导率。 Born-Oppenheimer分子动力学模拟显示出与实验结果极好的一致性，并揭示了意想不到的机制，可以更快地实现Li +的转运。它涉及SSE中一个短的OH-基团的旋转，这为形成Frenkel缺陷和高度相关的Li +跃迁打开了较低能量的途径。这些发现将减少现有的困惑，并显示出调整SSE成分以进一步改善锂离子电导率的新途径。

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