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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
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Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries

机译：锂离子电池电极/电解质界面上电化学反应的电子结构建模

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摘要

We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inherently interdisciplinary nature of this subject requires bridging the gap between solid and liquid state perspectives. We consider liquid ethylene carbonate (EC) decomposition on lithium intercalated graphite, lithium metal, oxide-coated graphite, and spinel manganese oxide surfaces. These calculations are put in the context of more widely studied water—solid interfaces. Our main themes include kinetically controlled two-electron-induced reactions, the breaking of a previously much neglected chemical bond in EC, and electron tunneling. Future work on modeling batteries at atomic length scales requires capabilities beyond state-of-the-art, which emphasizes that applied battery research can and should drive fundamental science development.
机译：我们回顾了锂离子电池中电极/电解质界面的从头算分子动力学研究。我们的目标是向实验学家介绍适用于目前为止最适合实验条件的模型的模拟技术，并向理论家强调该学科固有的跨学科性质要求弥合固态和液态视角之间的鸿沟。我们考虑了液态碳酸亚乙酯（EC）在锂插层石墨，锂金属，氧化物涂覆的石墨和尖晶石锰氧化物表面上的分解。这些计算是在更广泛研究的水-固体界面的背景下进行的。我们的主要主题包括动力学控制的两个电子诱导的反应，在EC中先前被忽视的化学键的断裂以及电子隧穿。未来在原子长度尺度上对电池建模的工作需要超越现有技术的能力，这强调了应用电池研究可以而且应该推动基础科学的发展。

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