Investigation of Electrochemical Processes in Solid State Batteries

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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.