Elucidating the complex interplay between thermodynamics, kinetics, and electrochemistry in battery electrodes through phase-field modeling

IF 5.4 3区材料科学 Q2 CHEMISTRY, PHYSICAL

ACS Applied Energy Materials Pub Date : 2024-05-22 DOI:10.1557/s43577-024-00732-7

W. Andrews, Katsuyo Thornton

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Abstract

This article highlights applications of phase-field modeling to electrochemical systems, with a focus on battery electrodes. We first provide an overview on the physical processes involved in electrochemical systems and applications of the phase-field approach to understand the thermodynamic and kinetic mechanisms underlying these processes. We employ two examples to highlight how realistic thermodynamics and kinetics can naturally be incorporated into phase-field modeling of electrochemical processes. One is a composite battery cathode with an intercalation compound (LixFePO4) as the electrochemically active material, and the other is a displacement reaction compound (Li–Cu–TiS2). With the input parameters mostly from atomistic calculations and experimental measurements, phase-field simulations allowed us to untangle the interactions among transport, reaction, electricity, chemistry, and thermodynamics that lead to highly complex evolution of the materials within battery electrodes. The implications of these observations for battery performance and degradation are discussed. Graphical abstract

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通过相场建模阐明电池电极中热力学、动力学和电化学之间复杂的相互作用

本文着重介绍了相场建模在电化学系统中的应用，重点是电池电极。我们首先概述了电化学系统中涉及的物理过程，以及相场方法在理解这些过程的热力学和动力学机制方面的应用。我们用两个例子来强调如何将现实的热力学和动力学自然地纳入电化学过程的相场建模中。一个是以插层化合物（LixFePO4）为电化学活性材料的复合电池阴极，另一个是置换反应化合物（Li-Cu-TiS2）。由于输入参数主要来自原子计算和实验测量，相场模拟使我们能够解开传输、反应、电力、化学和热力学之间的相互作用，从而导致电池电极内材料的高度复杂演变。本文讨论了这些观察结果对电池性能和降解的影响。图表摘要

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来源期刊

ACS Applied Energy Materials Materials Science-Materials Chemistry

CiteScore

10.30

自引率

6.20%

发文量

1368

期刊介绍： ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.