Issue 7, 2024

A versatile optimization framework for porous electrode design

Abstract

Porous electrodes are performance-defining components in electrochemical devices, such as redox flow batteries, as they govern the electrochemical performance and pumping demands of the reactor. Yet, conventional porous electrodes used in redox flow batteries are not tailored to sustain convection-enhanced electrochemical reactions. Thus, there is a need for electrode optimization to enhance the system performance. In this work, we present an optimization framework to carry out the bottom-up design of porous electrodes by coupling a genetic algorithm with a pore network modeling framework. We introduce geometrical versatility by adding a pore merging and splitting function, study the impact of various optimization parameters, geometrical definitions, and objective functions, and incorporate conventional electrode and flow field designs. Moreover, we show the need for optimizing geometries for specific reactor architectures and operating conditions to design next-generation electrodes, by analyzing the genetic algorithm optimization for initial starting geometries with diverse morphologies (cubic and a tomography-extracted commercial electrode), flow field designs (flow-through and interdigitated), and redox chemistries (VO2+/VO2+ and TEMPO/TEMPO+). We found that for kinetically sluggish electrolytes with high ionic conductivity, electrodes with numerous small pores and high internal surface area provide enhanced performance, whereas for kinetically facile electrolytes with low ionic conductivity, low through-plane tortuosity and high hydraulic conductance are desired. The computational tool developed in this work can further expanded to the design of high-performance electrode materials for a broad range of operating conditions, electrolyte chemistries, reactor designs, and electrochemical technologies.

Graphical abstract: A versatile optimization framework for porous electrode design

Supplementary files

Article information

Article type
Paper
Submitted
15 Dec 2023
Accepted
22 Apr 2024
First published
25 Apr 2024
This article is Open Access
Creative Commons BY license

Digital Discovery, 2024,3, 1292-1307

A versatile optimization framework for porous electrode design

M. van der Heijden, G. Szendrei, V. de Haas and A. Forner-Cuenca, Digital Discovery, 2024, 3, 1292 DOI: 10.1039/D3DD00247K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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