基于物理模型的相变电极材料电荷状态相关扩散系数和动力学速率常数的测定

IF 5.4 Q2 CHEMISTRY, PHYSICAL
Kudakwashe Chayambuka , Grietus Mulder , Dmitri L. Danilov , Peter H.L. Notten
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引用次数: 13

摘要

Weppner和Huggins于1977年首次提出的简化重力间歇滴定技术(git)模型,仍然是确定固态扩散系数(D1)和电化学动力学速率常数(k)的常用方法。尽管该模型是在单片电极和其他粗糙简化的前提下开发的,这些简化并不适用于现代多孔电池电极。然而,最近出现了更现实和概念性描述的模型,这些模型利用了日益增加的计算能力。其中最主要的是Newman等人开发的P2D模型,该模型已经对各种多孔电池电极进行了验证。本文提出了一个P2D GITT模型,并结合网格搜索优化来确定钠离子电池(SIB)阴极与荷电状态(SOC)相关的D1和k参数。使用该方法,可以很好地拟合实验git步骤,从而在不同的SOC点进行验证。这项工作首次展示了P2D GITT模型与优化相结合的分析方法,以推导和验证物理上有意义的参数。准确了解D1和k作为SOC的函数,可以进一步了解SIB插入动力学和速率能力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Determination of state-of-charge dependent diffusion coefficients and kinetic rate constants of phase changing electrode materials using physics-based models

The simplified gravimetric intermittent titration technique (GITT) model, which was first proposed by Weppner and Huggins in 1977, remains a popular method to determine the solid-state diffusion coefficient (D1) and the electrochemical kinetic rate constant (k). This is despite the model having been developed on the premise of a single-slab electrode and other gross simplification which are not applicable to modern-day porous battery electrodes. Recently however, more realistic and conceptually descriptive models have emerged, which make use of the increased availability of computational power. Chief among them is the P2D model developed by Newman et al., which has been validated for various porous battery electrodes. Herein, a P2D GITT model is presented and coupled with grid search optimization to determine state-of-charge (SOC) dependent D1 and k parameters for a sodium-ion battery (SIB) cathode. Using this approach, experimental GITT steps could be well fitted and thus validated at different SOC points. This work demonstrates the first usage of the P2D GITT model coupled with optimization as an analytical method to derive and validate physically meaningful parameters. The accurate knowledge of D1 and k as a function of the SOC gives further insight into the SIB intercalation dynamics and rate capability.

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来源期刊
CiteScore
9.10
自引率
0.00%
发文量
18
审稿时长
64 days
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