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.

本研究的目的是使用计算和实验技术来了解以碱金属为阳极的固态电池（SSB）的复杂操作过程，并探索新的和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、行驶里程和寿命发生急剧变化。本研究的调查将针对以下几点：1）量子力学（QM）和分子动力学（MD）的方法来研究新的MSE：新的和新颖的MSE是无机固体电解质，聚合物，共聚物和填料的组合将被研究，以优化和改善其电化学特性，结合每个组件的优点。QM和MD模拟将用于设计和优化这些组分的组成，以实现具有上级性能的MSE，例如高离子迁移数、高电化学稳定性和更好的热稳定性。 2)微观和纳米级工艺和故障机制的研究：MD模拟将用于了解树枝状晶体的形成和传播，限制临界电流密度的因素，SSB中的故障机制，并制定改善临界剥离电流的策略。 3)开发定量宏观尺度电化学模型：为了了解SSB中新型MSE的性能并解释材料性能与失效机制之间的关系，我们将开发一个非等温和多物理场宏观尺度模型来模拟SSB的充放电循环。将在宏观模型中使用QM和MD模型的计算结果，以说明较低规模下工艺对电池总体性能的影响。 4)MSE的实验表征和计算模型的验证：将进行电池循环实验，以研究电流-电压曲线，并在四种不同的C-速率和热力学条件下确定具有不同MSE的SSB的耐久性、容量和效率。将采用NMR光谱和显微镜技术来阐明降解机制。实验数据将用于确定模型的关键输入参数，并验证这些模型的预测。 总之，拟议的研究计划将使用各种现代实验和建模技术，以获得对SSB过程的基本了解，并帮助发展这种技术，为加拿大的可持续能源目标做出贡献。