Structured electrodes for improved energy storage

锂离子电池（LiBs）的发展是通过改进电化学活性电极材料的发展而取得的进展，并提供了性能的稳步提高。每个锂离子电池包括两个电极（阳极和阴极），每个电极由三种材料组成：电化学活性材料，粘合剂（通常是聚合物）和导电性增强剂（通常是炭黑）。这三种材料的相对分数，与挥发性液体混合成浆液，加上最终电极孔隙度，允许液体电解质进入电极，是基于详尽的电化学测试优化的。商业工具可用于帮助指导这种优化，但仅适用于最传统类型的电极。随着新的制造方法的发明，允许更可控的材料排列形成“结构化电极”，并且由此产生的设备显示出更好的性能，出现了一个令人兴奋的机会，从无数可能的电极材料的二维和三维空间排列中，识别那些在特定应用中提供显着改进的设备性能。然而，通过目前的经验方法来实现这种优化是不可能的缓慢和昂贵的。本提案将开发一套连接微观到宏观长度尺度的建模工具，以指导电极结构的空间分布优化，以提高性能，寿命和下一代储能设备的引入。这种设计优化在LiB和其他系统被推到极限的情况下尤其重要，例如电动汽车的高功率（快速充电/放电）应用，或者离子迁移率受到其他限制的情况，例如固有安全但离子迁移率低的固态电池。生成的见解将包括孔隙度、粒度、粘合剂、不同材料、设备格式和应用的孔隙度的最佳空间安排（三维），它们如何制造，以及它们的性能如何随操作时间而变化。我们方法的新颖之处在于：(1)一种有效描述储能电极中离子运动动力学的新方法，即使在可用的自由度显著增加的情况下，也可以将模型用于优化；(2)使用大规模结构化电极的新制造能力进行模型验证。通过连接模型、设计优化、制造和性能测量，该计划将在强大的工业指导和参与的背景下，为任何锂离子、钠离子、超级电容器或其他基于电极的设备的优化提供与材料无关的通用工具。

The development of Li ion batteries (LiBs) has progressed through the evolution of improved electrochemically active electrode materials and has provided steady improvements in performance. Every LiB battery comprises two electrodes (anode and cathode), each made up of three materials: the electrochemically active material, a binder (typically a polymer) and an electrical conductivity enhancer (typically carbon black). The relative fractions of these three materials, blended together with a fugitive liquid into a slurry, plus the final electrode porosity that allows the liquid electrolyte to flood into the electrode, are optimized based on exhaustive electrochemical testing. Commercial tools are available to help guide this optimisation but are useful only for the most conventional types of electrode. As new manufacturing approaches that allow for more controlled arrangements of the materials to form "structured electrodes" are invented and the resulting devices show better performance, there arises an exciting opportunity to identify, from the uncountable number of possible 2D and 3D spatial arrangements of the electrode materials, those which offer significant improvements in device performance in particular applications. However, to achieve this optimisation through current empirical approaches is impossibly slow and expensive.This proposal will develop a suite of modelling tools bridging micro to macro lengths-scales to guide the optimization of the spatial distribution of electrode structure to advance the performance, lifetime and introduction of next generation energy storage devices. This design optimization is especially critical where LiB and other systems are pushed to their limits e.g. high power (rapid charge/discharge) applications for EVs, or where ion mobility is otherwise restricted, such as inherently safe but low ionic mobility solid-state batteries. Insights generated will include the optimal spatial arrangements (in three dimensions) of porosity, particle size, binder, porosity for different materials, device formats and applications, how they could be manufactured, and how their properties vary with time in operation. The novelty of our methodology is: (1) a new approach to describe the dynamics of ion movement in energy storage electrodes efficiently that allows the models to be used in optimisation even when significantly more degrees of freedom are available, and (2) the use of a new manufacturing capability for large scale structured electrodes for model validation. By linking models, design optimisation, manufacture and performance measurements the programme will deliver material-independent and generic tools for optimisation of any Li ion, Na ion, supercapacitor or other electrode-based device, within the context of strong industrial guidance and engagement.