Laboratoire de Réactivité et Chimie des Solides (LRCS), CNRS UMR 7314, Université de Picardie Jules Verne , 33 Rue Saint Leu, 80039 Amiens Cedex, France.
Réseau sur le Stockage Electrochimique de l'Energie (RS2E), FR CNRS 3459, 80039 Amiens Cedex, France.
ACS Appl Mater Interfaces. 2017 May 31;9(21):17882-17889. doi: 10.1021/acsami.7b02567. Epub 2017 May 19.
We report a comprehensive modeling-based study of electroactive suspensions in slurry redox flow batteries undergoing discharge. A three-dimensional kinetic Monte Carlo model based on the variable step size method is used to describe the electrochemical discharge of a silicon/carbon slurry electrode in static mode (i.e., no fluid flow conditions). The model accounts for Brownian motion of particles, volume expansion of silicon upon lithium insertion, and formation and destruction of conducting carbon networks. Coupled to an electrochemical model, this study explores the impact of carbon fraction in the slurry and applied c-rate on the specific capacity. The trends obtained are analyzed by following the behavior of parameters such as number of contacts between electroactive particles and the percentage of electroactive silicon particles. Furthermore, instead of studying the bulk behavior of the slurry, here the focus is given to the slurry/current collector interface in order to illustrate its importance. Hereby, it is demonstrated how this modeling tool can lead to deeper understanding and optimization of electroactive particle suspensions in redox flow batteries.
我们报告了一项综合的基于模型的研究，研究了在放电过程中的浆液氧化还原流电池中的电活性悬浮液。使用基于可变步长方法的三维动力学蒙特卡罗模型来描述硅/碳浆液电极在静态模式（即无流体流动条件）下的电化学放电。该模型考虑了颗粒的布朗运动、硅在锂插入时的体积膨胀，以及导电碳网络的形成和破坏。通过与电化学模型耦合，本研究探讨了浆液中碳分率和应用的 c 率对比容量的影响。通过跟踪电活性颗粒之间的接触数和电活性硅颗粒的百分比等参数的行为来分析所得到的趋势。此外，本研究不是研究浆液的整体行为，而是关注浆液/集流器界面，以说明其重要性。由此，证明了这种建模工具如何能够深入理解和优化氧化还原流电池中的电活性颗粒悬浮液。
