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.

这项研究的目的是使用计算和实验技术来理解以碱金属作为阳极作为固态电池（SSB）运行的复杂过程，并探索新的和新颖的多组分固体电解质（MSE）构型以增强SSBS的电化学性能。重点是SSB，因为这些电池的进步将导致电动汽车的安全性，充电时间，驾驶范围和寿命的急剧变化。这项研究中的研究将针对以下：1）量子力学（QM）和分子动力学（MD）研究新MSE：新的和新颖的MSE，它们是无机固体电解质，聚合物，辅助聚合物和填充剂的组合，将被研究以优化和改善其电化学特征，并将其组合成分。 QM和MD模拟将用于设计和优化这些成分的组成，以实现具有较高特性的MSE，例如高离子转移数，高电化学稳定性和更好的热稳定性。 2）研究微观和纳米级过程以及失效机制：MD模拟将用于了解树突的形成和传播，限制关键电流密度，SSB中的失败机制的因素，并制定策略以改善关键的剥离电流。 3）开发一个定量的宏观电化学模型：了解新MSE在SSB中的性能并解释材料特性与故障机制之间的关系，我们将开发一个非等热和多物理宏观尺度模型，以模拟SSB的电荷分离率。 QM和MD模型的计算将在宏观模型中使用，以说明较低尺度的过程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：将进行电池循环实验以研究电流 - 电压轮廓，并确定具有不同MSE的SSB的耐用性，容量和效率，在四个不同的C率和热力学条件下。 NMR光谱和显微镜技术将采用来阐明降解机制。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获得对SSB中过程的基本了解，并帮助发展这项技术，从而为加拿大的可持续能源目标做出了贡献。