GOALI: Understanding and Predicting Li Dendrite Formation in Li-ion Batteries

GOALI：了解和预测锂离子电池中锂枝晶的形成

• 批准号: 1235092
• 负责人: Long-Qing Chen
• 金额: $ 52.12万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-10-01 至 2017-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1235092&HistoricalAwards=false
• 关键词: GOALI; Understanding; Predicting; Li; Dendrite

The research objective of this grant is to fundamentally understand the thermodynamic driving forces and kinetic mechanisms leading to the formation of lithium metal dendrites in Li-batteries. One of the most significant challenges for Li-ion battery design is the prevention of Li-dendrite growth, which would allow faster charging for current Li-ion battery technology and the use of Li metal anodes for future "beyond Li-ion batteries." A computational model based on the phase-field method will be developed to predict the conditions for dendrite growth and morphological changes with input thermodynamic, mechanical and kinetic parameters from atomistic/first principles calculations and experimental measurements. The proposed model will be based on a nonlinear kinetics in which the dependence of the rate of changes of a phase-field parameter is nonlinear with respect to the thermodynamic driving force, and hence it is applicable to modeling the microstructure evolution under large overpotentials or high charging rates. One of the key parameters is the Li metal/electrolyte interface energy, which will be directly computed by connecting DFT calculations and liquid thermodynamic data. This three-year grant will lead to (1) fundamental understanding of the transport and chemical kinetics of dendrite formation and growth and their relationships to their solid electrolyte interphase (SEI) film properties and (2) the development of a physics-based microstructure evolution model that does not rely on non-transferable fitting parameters to predict the conditions for dendrite formation and growth morphology. The ultimate goal for this work is to eliminate the formation-- or at least to limit the growth-- of dendrites on Li metal electrodes.Dendrite formation is the primary degradation and failure mechanism and a safety concern in Li batteries, either because dendrite pieces lose electrical contact with the rest of the Li electrode or because growing dendrites penetrate the separator and lead to short circuits. The fundamental understanding achieved from this research program is expected to contribute to the Li ion battery safety improvement, a critical need for the near-term development of hybrid and electric vehicles. The planned research, both the methodology and the actual results, are designed to make significant contributions to new battery technology by providing important fundamental information about electrode materials behavior under various electrochemical conditions. The direct involvement of GM scientists provides an important avenue for disseminating the knowledge generated from this project. The primary research results will be shared with the public on-line to the public at http://lithiumbatteryresearch.com/ in addition to peer-reviewed publication and conference proceedings. The graduate student and postdoc supported by this project will spend extended periods of time in an industrial environment, which will provide an important added dimension to their education. Both of these individuals will thus be very well positioned for future work in battery-related fields. In addition, undergraduate students will be integral to the program via Penn State's MURE (Minority Undergraduate Research Experience) programs and senior thesis projects in the Department of Materials Science and Engineering at Penn State.

这项赠款的研究目标是从根本上了解热力学驱动力和动力学机制，从而导致在李 - 爆炸中形成锂金属树突。 锂离子电池设计最重要的挑战之一是防止Li-Dendrite的增长，这将使当前的锂离子电池技术和使用Li Metal Anodes用于未来的“超越锂离子电池”。 将开发基于相位方法的计算模型，以通过原子/第一原理计算和实验测量值来预测带有输入热力学，机械和动力学参数的树突生长和形态变化的条件。 所提出的模型将基于非线性动力学，其中相对于热力学驱动力，相位场参数变化速率的依赖性是非线性的，因此，它适用于在较大的过电位或高充电速率下对微结构演化进行建模。 关键参数之一是LI金属/电解质界面能量，它将通过连接DFT计算和液体热力学数据直接计算。 这项为期三年的赠款将导致（1）对树突形成和增长的运输和化学动力学的基本了解及其与固体电解质相（SEI）膜特性的关系，以及（2）开发基于物理学的微观结构演化模型，该模型不依赖于不可转移的拟合参数，以预测拟合拟合参数以预测树突形成和成长的条件。 这项工作的最终目标是消除树突上的树突上的形成 - 或至少限制了李金金属电极的生长。树突形成是主要的降级和故障机制，以及在Li电池中的安全问题，因为树突块在Li Electrode中失去了电气接触，或者是在Li Electrode中失去电气接触，或者因为生长的Dendrites渗透到了分离师和循环中。 预计从该研究计划中获得的基本理解将有助于改善电池安全性，这是对混合动力和电动汽车的近期开发的关键需求。 计划的研究以及实际结果都旨在通过在各种电化学条件下提供有关电极材料行为的重要基本信息，从而为新的电池技术做出重大贡献。 通用科学家的直接参与为传播该项目产生的知识提供了重要的途径。 主要的研究结果将与公众在线与公众共享http://lithiumbatteryresearch.com/，除了同行评审出版物和会议诉讼。 该项目支持的研究生和博士后将在工业环境中花费长时间的时间，这将为他们的教育提供重要的额外维度。 因此，这两个人都将在与电池相关的领域中的未来工作中都能很好地定位。 此外，本科生将通过宾夕法尼亚州立大学的材料科学与工程系中的宾夕法尼亚州立大学（Penn State）的MURE（少数学科研究经验）计划和高级论文项目是该计划不可或缺的一部分。