The Design and Understanding of Advanced Battery Materials

拟议的研究致力于设计用于（i）储能系统和（ii）磁性和电气设备的先进材料。该研究计划的两个主要方面将是：（a）使用组合方法发现新材料和（B）对其性质的基本理解的发展。本研究计划包括以下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结晶粉末的组合合成，通过结合已建立的结构研究与高通量电化学方法。 该项目要求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用于各种储能应用的有前途的新材料。2)电荷存储材料和磁/电子器件材料的结构研究。一种组合合成方法将用于制造新材料，并通过粉末X射线衍射（XRD）进行研究。 这将使广泛的组成空间的材料感兴趣的各种应用的详细研究。 首先，这将用于锂离子电池正极的研究，但这种方法也将用于研究钠离子和全固态电池的材料。 组合方法还将用于制造具有非均匀形态的材料，如核壳颗粒;这正在成为下一代材料的重要特征。 除了电池之外，组合方法还将适用于磁/电子设备的感兴趣系统，包括钙钛矿和Heusler合金，特别关注迄今为止对组成相图的有限理解使得无法确定所需的结构-性能关系的情况。3)针对目标应用（例如锂离子电池的高能正极）对有前景的材料进行详细的纳米级研究。 拟议的研究的一部分包括进行经典的固态合成和电化学研究的锂离子正极材料与高金属位点的空缺，发现在以前的组合研究。将先进的表征技术（如XRD、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，并指导新型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.**