Understanding Ion Mobility Mechanisms in Solid Electrolytes

可再充电锂离子（Li离子）电池现在被认为是广泛的便携式电子设备中的能量存储的选择技术。然而，其应用目前受到其使用易燃和腐蚀性有机液体电解质的限制，已知这些电解质会造成严重的安全风险。因此，近年来，全固态电池的开发，特别是新型固体电解质材料的开发得到了相当大的推动。该项目旨在设计、合成和模拟用于全固态电池的新型固体电解质材料。如果要提高新电解质和现有电解质的性能，了解结构和功能之间通常复杂的关系是关键。在该项目中，将制备和表征基于石榴石、反钙钛矿和尖晶石结构的许多不同的电解质材料。为了获得全面的结构理解，将使用一些互补的表征技术，包括X射线和中子粉末衍射和多核固态NMR光谱。不同的合成方法和成分掺杂的影响也将被探讨，以确定其对局部结构和所得的导电性的影响。此外，分子动力学和密度泛函理论模拟将与实验方法一起使用，以深入了解此类系统中可行的离子迁移机制。所获得的信息将用于设计具有最佳离子迁移率的新材料。

The rechargeable lithium-ion (Li-ion) battery is now considered the technology of choice for energy storage in a wide array of portable electronic devices. However, its application is currently limited by its use of flammable and corrosive organic liquid electrolytes, which are known to pose a serious safety risk. As a result, in recent years, there has been a considerable push in the development of all-solid-state batteries and, in particular, the development of new solid electrolyte materials. This project aims to design, synthesise and model new solid electrolyte materials for use in all-solid-state batteries. Understanding the often complex relationship between structure and functionality is key if the performance of both new and existing electrolytes is to be improved. During this project a number of different electrolyte materials, based on the garnet, anti-perovskite and spinel structures, will be prepared and characterised. To gain a comprehensive structural understanding, a number of complementary characterisation techniques will be used, including X-ray and neutron powder diffraction and multinuclear solid-state NMR spectroscopy. The effects of different synthetic methods and compositional doping will also be explored to determine their influence on the local structure and resulting conductivity. In addition, molecular dynamics and density functional theory simulations will be used alongside experimental methods to gain insight into feasible ion mobility mechanisms within such systems. The information gained will then be used to design new materials exhibiting optimal ion mobility.