电池活性材料的逐步结构松弛。

IF 9.6 1区 化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Materials Letters Pub Date : 2024-12-23 eCollection Date: 2025-01-06 DOI:10.1021/acsmaterialslett.4c02058
Amalie Skurtveit, Erlend Tiberg North, Heesoo Park, Dmitry Chernyshov, David S Wragg, Alexey Y Koposov
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引用次数: 0

摘要

当锂离子电池的循环停止时,电极材料会经历一个弛豫过程,但弛豫过程中发生的结构变化尚不清楚。我们使用时间分辨率为1.24 s的operando同步加速器x射线衍射观察了石墨和LiFePO4电极的锂化过程中断时的结构变化。结合分子动力学模拟,对弛豫过程的动力学进行了评估,从而确定了石墨中的三个弛豫阶段。部分锂化石墨结构弛豫过程的原子起源是由锂离子重组成锂簇驱动的。LiFePO4电极的弛豫比石墨电极慢得多,但观察到的结构变化也归因于锂离子的重组。这些见解强调了弛豫过程中发生的结构变化的本质,以及使用operando结构研究以避免对电池材料中的反应机制得出误导性结论的重要性。
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Stepwise Structural Relaxation in Battery Active Materials.

Whenever the cycling of Li-ion batteries is stopped, the electrode materials undergo a relaxation process, but the structural changes that occur during relaxation are not well-understood. We have used operando synchrotron X-ray diffraction with a time resolution of 1.24 s to observe the structural changes that occur when the lithiation of graphite and LiFePO4 electrodes are interrupted. Assessing the kinetics of the relaxation processes coupled with molecular dynamics simulations allows us to identify three relaxation stages in graphite. The atomistic origin for the relaxation process within the partially lithiated graphite structure is driven by the reorganization of Li ions into Li clusters. Relaxation in LiFePO4 electrodes is considerably slower than for graphite, but the observed structural changes is also attributed to reorganization of Li ions. These insights highlight the nature of the structural changes that occur during relaxation and the importance of using operando structural studies to avoid misleading conclusions about the reaction mechanisms in battery materials.

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来源期刊
ACS Materials Letters
ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
14.60
自引率
3.50%
发文量
261
期刊介绍: ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.
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