Bridging Materials and Performance in Batteries: The Role of Accurate Models in Electrode Design and Manufacturing

ABSTRACT

The electrochemical performance of batteries is governed not only by the intrinsic properties of active materials but, more critically, by the architecture of porous electrodes. A key bottleneck is ion diffusion hindered by tortuous pore pathways, which induces significant overpotential that limits high‐rate operation. Inefficient electron conduction further exacerbates performance losses. To meet the growing demand for fast‐charging capabilities, electrode design must strategically balance material composition and pore structure to enhance both ionic and electronic transport. Yet, identifying the optimal combination remains challenging. Mathematical models offer a powerful and resource‐efficient approach to pinpoint critical design parameters and guide optimization. This review examines semi‐empirical models and physics‐based frameworks rooted in mass transport equations, comparing their principles, applications, strengths, and limitations in electrode design. Furthermore, it organizes electrode models around how they link composition and microstructure to transport, performance, and manufacturing. We further discuss the challenges and future directions for translating model‐based insights into mass production, focusing on four key enablers: model accuracy, robust parameter identification, intelligent optimization, and integration with manufacturing processes guided by cross‐model synergies.