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Synthesis and characterization of solid electrolytes with high lithium ionic conductivity: Investigation of the influence of stoichiometry on crystal structure and ionic conductivity

高锂离子电导率固体电解质的合成与表征：研究化学计量对晶体结构和离子电导率的影响

基本信息

批准号：
246310112
负责人：
Professor Dr. Helmut Ehrenberg
金额：
--
依托单位：
Fraunhofer-Institut für Werkstoffmechanik (IWM)
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2013
资助国家：
德国
起止时间：
2012-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/246310112?language=en
关键词：
Synthesis characterization solid electrolytes lithium

项目摘要

In rechargeable lithium-ion batteries the ion transport between anode and cathode is usually made by lithium salts that are dissolved in organic solvents. Although the organic electrolyte provides a high ionic conductivity, intrinsic disadvantages such as toxicity and flammability are accompanied with problems such as lack of temperature stability and the risk of leakage in case of damage. If it is possible to increase the ionic conductivity of inorganic solid electrolyte, the liquid electrolyte may entirely be replaced with a solid-state electrolyte. Thereby the safety and thus the market acceptance for mobile applications could be increased.In the present project solid ceramic electrolytes with high ionic conductivity shall be identified in conjunction with low electronic conductivity. They will be prepared and extensively characterized. As material system, the class of NZP is addressed. The general structure can be written as (M1)[6] (M2)3[8] [L2[6] (X[4] O4) 3]. With M1 and M2 being interstitials, who are partially or fully occupied with lithium. The places L and X are occupied by titanium or phosphorus, respectively. The aim of this work is giving answers to the following question: How is the NZP structure influenced by various cation substitutions and what are the consequences resulting therefrom in terms of lithium ion conductivity? This should be clarified with reference to the combination of experimental and theoretical work. Furthermore, this question is with regard to a (partial) substitution of the anionic (PO4)3- structural components by (SiO4)4-. By doing so, more Li+ can be brought to the M1 or M2 places. This opens up the opportunity to decouple the structural properties of the amount of intercalated Li up to a certain degree.To investigate the influence of chemical composition and crystallographic structure of NZP-based solid electrolyte on the Li distribution and Li-motion, there are various methods that will be applied in this project. As a fundamental step towards resolution the outstanding issues the diffusion behavior of the alkali metal ions are investigated as a function of crystal structure and composition. The combination of modeling (first-principles calculations and atomistic simulations) and experiment (producing phase-pure, highly compacted materials and their characterization, determination of Li-distribution and the diffusion paths employing neutron diffraction) are to identify the pros and cons of the class of NZP compounds as solid electrolytes. This creates the basis for a scientific strategy to optimize the NZP structure and composition. Finally, it should be possible to say to what extent NZP-based materials are suitable as solid electrolytes.

在可再充电锂离子电池中，阳极和阴极之间的离子传输通常通过溶解在有机溶剂中的锂盐进行。虽然有机电解质提供高离子电导率，但是诸如毒性和易燃性的固有缺点伴随着诸如缺乏温度稳定性和在损坏的情况下泄漏的风险的问题。如果可以增加无机固体电解质的离子传导性，则可以用固态电解质完全代替液体电解质。因此，安全性和因此移动的应用的市场接受度可以提高。在本项目中，具有高离子电导率的固体陶瓷电解质应与低电子电导率一起确定。将编写这些报告，并广泛说明其特点。作为物质系统，NZP类被处理。一般结构可写作（M1）[6]（M2）3[8] [L2[6]（X[4] O 4）3]。其中M1和M2是半导体，其部分或全部被锂占据。位置L和X分别被钛或磷占据。这项工作的目的是给出以下问题的答案：如何NZP结构的影响，各种阳离子取代和由此产生的后果是什么，在锂离子导电性方面？这一点应结合实验和理论工作加以阐明。此外，该问题涉及阴离子（PO 4）3-结构组分被（SiO 4）4-（部分）取代。通过这样做，可以将更多的Li+带到M1或M2位置。这为在一定程度上解耦嵌入Li量的结构性质提供了机会。为了研究NZP基固体电解质的化学组成和晶体结构对Li分布和Li运动的影响，本项目将应用各种方法。作为解决悬而未决的问题的基本步骤，碱金属离子的扩散行为作为晶体结构和组成的函数进行了研究。建模（第一性原理计算和原子模拟）和实验（生产相纯，高度压实的材料及其表征，确定锂分布和扩散路径，采用中子衍射）的组合是确定的优点和缺点的类NZP化合物作为固体电解质。这为优化新西兰公园结构和组成的科学战略奠定了基础。最后，应该可以说基于NZP的材料在多大程度上适合作为固体电解质。