Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation
复制标题
阳极材料界面反应的计算研究：固体电解质界面层形成的初始阶段
DOI：
10.1115/1.4034412
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
P. Balbuena
中科院分区：
文献类型：
--
作者：
G. Ramos;Fernando A. Soto;J. M. M. L. Hoz;Zhixiao Liu;P. Mukherjee;Fadwa El;J. Seminario;P. Balbuena
了解界面现象，如离子和电子在动态界面传输是至关重要的革命性的材料和设备的发展与能源相关的应用。此外，该领域的进展将促进生物学、医学、电子学和光子学等领域中相关电化学界面问题的进展。虽然通过原位实验正在取得重大进展，但建模已成为研究电子和原子水平细节的理想补充，这些细节更难或不可能用当前的实验技术捕获。在最重要的界面现象中，由于电解质的电化学不稳定性，在锂离子电池的负电极表面发生的副反应导致形成固体电解质界面层（SEI）。本文简要介绍了用量子力学方法研究非质子有机溶剂SEI还原反应的主要机理。然后，我们报告的动力学蒙特卡罗方法的结果，以了解SEI生长的初始阶段。
Understanding interfacial phenomena such as ion and electron transport at dynamic interfaces is crucial for revolutionizing the development of materials and devices for energy-related applications. Moreover, advances in this field would enhance the progress of related electrochemical interfacial problems in biology, medicine, electronics, and photonics, among others. Although significant progress is taking place through in situ experimentation, modeling has emerged as the ideal complement to investigate details at the electronic and atomistic levels, which are more difficult or impossible to be captured with current experimental techniques. Among the most important interfacial phenomena, side reactions occurring at the surface of the negative electrodes of Li-ion batteries, due to the electrochemical instability of the electrolyte, result in the formation of a solid-electrolyte interphase layer (SEI). In this work, we briefly review the main mechanisms associated with SEI reduction reactions of aprotic organic solvents studied by quantum mechanical methods. We then report the results of a Kinetic Monte Carlo method to understand the initial stages of SEI growth.