Design of an all solid state thin film lithium ion batteryand their electrochemical-thermodynamic modeling and evaluation

全固态薄膜锂离子电池的设计及其电化学热力学建模和评估

• 批准号: 180038628
• 负责人: Professor Jochen M. Schneider, Ph.D.
• 金额: --
• 依托单位: Lehrstuhl für Werkstoffchemie (MCh)
• 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 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/180038628?language=en
• 关键词: Design; solid; state; thin; film

Currently LiCoO2 is used as cathode material for “small” applications (laptops, entertainment industry). However, use of Co is considered too expensive for batteries in electric vehicles. Partial substitution of Co by Ni and Mn can lower costs and improve battery performance and safety. In this project we will concentrate on cathode materials of the layer (intercalation) type, based on the system LiMO2 (where M is any combination of Co, Mn and Ni). We will use computational thermodynamics (Calphad) using complex solid solution models within the Compound Energy Formalism to model the phase diagrams, phase stability ranges and thermodynamic properties as function of charge state and oxygen partial pressure. Ab initio calculations will be employed to correlate the electronic structure and the phase stability of quasibinary solutions and to provide data for thermodynamic modelling (0 K enthalpies) as well as comparison with experiments (volume changes upon (de)intercalation, elasticity, open-circuit voltage). Thin film deposition methods based on combinatorial approaches to thin film synthesis will be applied to efficiently design and create thin films of a wide variety of chemical compositions, desired crystal structure and microstructure. These materials will be characterised in detail, and the results obtained will contribute to generate an experimental database for the thermodynamic modelling. These materials will also be used to build complete battery cells for electrochemical measurements. The outcome of these examinations will be practical information on functionality, reproducibility and stability of cells, which will also provide input to improve the theoretical description in iterative steps. Accelerated rate calorimetry will be used to study decomposition mechanisms of individual cathode materials and assembled cells to improve long term performance and safety. This project will lead to a much improved knowledge of energetics and stability of layered cathode materials which will enable the design of future cathode materials. In a second funding period we plan to shift the focus towards micro/nano-structural and kinetic aspects.

目前，LiCoO2被用作“小型”应用(笔记本电脑、娱乐业)的阴极材料。然而，对于电动汽车的电池来说，使用钴被认为过于昂贵。用镍和锰部分取代钴，可以降低成本，提高电池的性能和安全性。在本项目中，我们将专注于基于LiMo2系统(其中M是Co、Mn和Ni的任意组合)的层状(嵌入)类型的正极材料。我们将使用计算热力学(CALPHAD)在复合能量形式中使用复杂的固溶体模型来模拟相图、相稳定范围和热力学性质作为电荷状态和氧分压的函数。从头计算将被用来关联准二元溶液的电子结构和相稳定性，并为热力学模型(0K焓)以及与实验(插层(脱)后的体积变化、弹性、开路电压)提供数据。基于组合薄膜合成方法的薄膜沉积方法将被应用于高效地设计和制备各种化学成分、所需的晶体结构和微结构的薄膜。将对这些材料进行详细的表征，所获得的结果将有助于为热力学模型生成实验数据库。这些材料还将被用来建造完整的电池单元，用于电化学测量。这些检查的结果将是关于细胞功能、重复性和稳定性的实用信息，这也将为改进迭代步骤中的理论描述提供投入。加速量热法将用于研究单个正极材料和组装电池的分解机理，以提高长期性能和安全性。这一项目将大大提高对层状正极材料的能量学和稳定性的认识，这将使未来的正极材料的设计成为可能。在第二个资助期，我们计划将重点转向微/纳米结构和动力学方面。