Lattice structure, Li-dynamics and ordering phenomena in single crystalline model systems for Li-ion batteries: NMR, x-ray diffraction, and theoretical studies

锂离子电池单晶模型系统中的晶格结构、锂动力学和有序现象：核磁共振、X 射线衍射和理论研究

• 批准号: 180018917
• 负责人: Dr. Hans-Joachim Grafe
• 金额: --
• 依托单位: Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden (IFW) e.V.
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/180018917?language=en
• 关键词: Lattice; structure; Li; dynamics; ordering

This project addresses the complex relationship between Li-kinetics, ordering phenomena, structure and electrochemical behavior of Li-ion battery materials. Single crystalline model compounds will be studied by means of Nuclear Magnetic Resonance (NMR), x-ray diffraction as well as theoretical modelling. We will combine the two complementary experimental probes on the same samples in order to arrive at a comprehensive understanding of possible Li-ordering and its impact on the Li mobility in Li battery materials. The use of single crystals enables to study Li-ordering in detail, especially by single crystal diffraction experiments using high-energy synchrotron radiation. Besides, single crystals can be treated electrochemically along different crystal axes involving different Li diffusion mechanisms that have an impact on the crystal structure. The melting of Li-ordering and the following Li-ion dynamics will be traced by x-ray diffraction and in particular NMR, which is a powerful tool for probing dynamic properties of Li materials. In operando studies are planed for both techniques. Crystal structures and superstructures of charge and/or spin ordering will be studied by high precision total energy calculations on the basis of LSDA, GGA and LSDA+U density functionals. Moreover, adiabatic potential surfaces for the motion of Li ions will be studied by carefully relaxing the structures using forces on the basis of the above mentioned density functionals.

该项目旨在研究锂离子电池材料的锂动力学、有序化现象、结构和电化学行为之间的复杂关系。单晶模型化合物将通过核磁共振（NMR），X射线衍射以及理论建模进行研究。我们将联合收割机的两个互补的实验探针在相同的样品，以达到一个全面的理解可能的锂有序和它的影响，锂电池材料中的锂流动性。单晶的使用使得能够详细地研究Li有序化，特别是通过使用高能同步辐射的单晶衍射实验。此外，可以沿沿着不同的晶轴对单晶进行电化学处理，涉及对晶体结构具有影响的不同Li扩散机制。Li有序化的熔化和随后的Li离子动力学将通过X射线衍射，特别是NMR来追踪，这是探测Li材料的动力学性质的有力工具。在歌剧中，这两种技术都有研究计划。在LSDA、GGA和LSDA+U密度泛函的基础上，通过高精度的总能量计算来研究晶体结构和电荷和/或自旋有序的超结构。此外，锂离子运动的绝热势面将通过使用上述密度泛函的基础上的力仔细放松的结构进行研究。