The Design and Understanding of Advanced Battery Materials

拟议的研究致力于(I)储能系统和(Ii)磁性和电气设备的先进材料的设计。研究计划的两个主要方面是：(A)使用组合方法来发现新材料和(B)发展对其性质的基本了解。本研究项目包括以下3个子项目：1)电池材料的高通量合成和电化学研究。我们将利用先前建立的晶体粉末的组合合成方法，将已建立的结构研究与高通量电化学方法相结合。该项目需要开发用于正极材料和固体电解质研究的组合电化学工具。这些工具将允许快速筛选各种储能应用的有前途的新材料。2)电荷储存材料和磁性/电子器件材料的结构研究。将使用组合合成方法来制备新材料，并用粉末X射线衍射仪(XRD)对其进行研究。这将使对各种应用中感兴趣的材料的广泛组成空间的详细研究成为可能。首先，这将用于研究锂离子电池的正极，但这种方法也将用于研究钠离子电池和全固态电池的材料。组合方法也将被应用于制备具有不均匀形态的材料，如核-壳颗粒；这正成为下一代材料的重要特征。除了电池，组合方法将被调整并应用于包括钙钛矿和Heusler合金在内的磁/电子设备的感兴趣的系统，特别关注到迄今为止对组成相图的有限理解使得确定所需的结构-性能关系是不可能的情况。3)对具有目标应用前景的材料(例如锂离子电池的高能正极)进行详细的纳米级研究。部分拟议的研究包括进行经典的固态合成和电化学研究，如以前的组合研究中发现的那样，具有高金属位空位的锂离子正极材料。将先进的表征技术(如X射线衍射仪、透射电子显微镜和X射线光电子能谱)与计算技术相结合，将有助于确定充放电循环过程中发生的结构/电子变化，并指导新的先进功能材料的合理设计。

The proposed research is devoted to the design of advanced materials for (i) energy storage systems and (ii) magnetic and electrical devices. The two main aspects of the research program will be: (a) the use of combinatorial approaches to discover new materials and (b) the development of fundamental understanding of their properties. This research program involves the following 3 sub-projects:1) High-throughput synthesis and electrochemical studies of battery materials. We will capitalize on the previously established combinatorial synthesis of crystalline powders by combining established structural studies with high-throughput electrochemical methods. This project requires the development of combinatorial electrochemical tools for the study of positive electrode materials and solid electrolytes. These tools will allow for the rapid screening of promising new materials for a variety of energy storage applications.2) Structural studies of charge storage materials and materials for magnetic/electronic devices. A combinatorial synthesis approach will be used to make novel materials to be studied by powder X-Ray Diffraction (XRD). This will enable detailed studies of broad composition spaces for materials of interest for a wide variety of applications. At first, this will be used for the study of positive electrodes for lithium-ion batteries, but this approach will also be used to study materials for both sodium-ion and all-solid-state batteries. The combinatorial approach will also be applied to make materials with non-uniform morphologies such as core-shell particles; this is becoming an important feature for next-generation materials. Beyond batteries, the combinatorial approach will be adapted and applied to systems of interest for magnetic/electronic devices including perovskites and Heusler alloys, with a particular focus on cases where, to date, the limited understanding of the compositional phase diagram has made determining the desired structure-property relationships impossible.3) Detailed nano-scale studies of promising materials for targeted applications (e.g. high-energy positive electrodes for Li-ion batteries). Part of the proposed research includes performing classic solid-state syntheses and electrochemical studies of Li-ion positive electrode materials with high metal site vacancies as discovered in previous combinatorial studies. Coupling advanced characterization techniques (such as XRD, Transmission Electron Microscopy, and X-ray Photoelectron Spectroscopy) with computational techniques will help determine the structural/electronic changes which take place during charge-discharge cycling and guide the rational design of new advanced functional materials.