Investigation of Electrochemical Processes in Solid State Batteries

固态电池电化学过程的研究

• 批准号: RGPIN-2022-04988
• 负责人: Srinivasan, Seshasai
• 金额: $ 1.97万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=766064
• 关键词: Investigation; Electrochemical; Processes; Solid; State

The objective of this research is to use computational and experimental techniques to understand the complex processes that govern the operation of a Solid-State Battery (SSB) with an alkali metal as anode, and explore new and novel multi-component solid electrolyte (MSE) configurations to enhance the electrochemical performance of SSBs. The focus is on SSBs because advances in these batteries will result in steep changes in the safety, charging time, driving range, and longevity of electric vehicles. Investigations in this research will be aimed at the following: 1) Quantum mechanics (QM) and Molecular dynamics (MD) approach to study new MSEs: New and novel MSEs that are a combination of inorganic solid electrolytes, polymers, co-polymers, and fillers will be studied to optimize and improve their electrochemical characteristics, combining the advantages of each component. QM and MD simulations will be used to design and optimize the composition of these constituents to achieve MSEs with superior properties such as high ion transference number, high electrochemical stability, and better thermal stability. 2) Investigation of micro and nanoscale processes and the failure mechanisms: MD simulations will be used to understand the formation and propagation of dendrites, factors limiting the critical current densities, the failure mechanisms in SSBs, and develop strategies to improve the critical stripping current. 3) Develop a quantitative macroscale electrochemical model: To understand the performance of the new MSEs in SSBs and explain the relationship between material properties and failure mechanisms, we will develop a non-isothermal and multiphysics macroscale model to simulate the charge-discharge cycles of a SSB. Calculations from QM and MD model will be used within the macroscale model to account for the impact of the processes at lower scales on the overall performance of the battery. 4) Experimental characterization of MSEs and validation of the computational models: Battery cycling experiments will be performed to study the current-voltage profiles, and determine the durability, capacity, and efficiency of the SSBs with the different MSEs, under four distinct C-rates and thermodynamic conditions. NMR spectroscopy and microscopic techniques will be employed to elucidate the degradation mechanisms. The experimental data will be used to determine the key input parameters for the models and validate the predictions from these models. In summary, the proposed research program will use a variety of modern experimental and modelling techniques to gain a fundamental understanding of the processes in a SSB, and help evolve this technology, contributing to Canada's goals on sustainable energy.

本研究的目的是利用计算和实验技术来了解以碱金属为负极的固态电池(SSB)运行的复杂过程，并探索新的、新颖的多组分固体电解质(MSE)配置以提高SSB的电化学性能。重点放在SSB上，因为这些电池的进步将导致电动汽车的安全性、充电时间、续航里程和寿命发生急剧变化。1)量子力学(QM)和分子动力学(MD)方法研究新型MSE：将无机固体电解质、聚合物、共聚物和填料结合在一起，结合各自的优点，研究新型MSE，以优化和改善其电化学性能。QM和MD模拟将用于设计和优化这些组分的组成，以获得具有高离子迁移数、高电化学稳定性和更好热稳定性等优异性能的MSE。2)微观和纳米尺度工艺和失效机制的研究：MD模拟将用于了解枝晶的形成和扩展、限制临界电流密度的因素、SSB中的失效机制，以及开发改善临界剥离电流的策略。3)建立了一个定量的宏观尺度电化学模型：为了了解新型MSE在SSB中的性能，并解释材料性质与失效机制之间的关系，我们将建立一个非等温多物理的宏观模型来模拟单边带的充放电循环。QM和MD模型的计算将在宏观模型中使用，以考虑较低尺度上的工艺对电池整体性能的影响。4)MSE的实验表征和计算模型的验证：通过电池循环实验来研究不同MSE在四种不同C率和热力学条件下的电流-电压分布，并确定不同MSE的SSB的耐久性、容量和效率。核磁共振波谱和显微技术将被用来解释降解机理。实验数据将被用来确定模型的关键输入参数，并验证这些模型的预测。总而言之，拟议的研究计划将使用各种现代实验和建模技术来从根本上了解SSB中的过程，并帮助发展这项技术，为加拿大的可持续能源目标做出贡献。