离子液体
电解质
电化学
阳极
分子动力学
密度泛函理论
金属
分解
从头算
化学
电极
离子
离子键合
无机化学
从头算量子化学方法
材料科学
化学物理
物理化学
化学工程
计算化学
分子
有机化学
催化作用
工程类
作者
Boris V. Merinov,Sergey V. Zybin,Saber Naserifar,Sergey I. Morozov,Julius J. Oppenheim,William A. Goddard,Jinuk Lee,Jae Hyun Lee,Hyea Eun Han,Young Cheol Choi,Seung Ha Kim
标识
DOI:10.1021/acs.jpclett.9b01515
摘要
Ionic liquids (ILs) are promising materials for application in a new generation of Li batteries. They can be used as electrolyte or interlayer or incorporated into other materials. ILs have the ability to form a stable solid electrochemical interface (SEI), which plays an important role in protecting the Li-based electrode from oxidation and the electrolyte from extensive decomposition. Experimentally, it is hardly possible to elicit fine details of the SEI structure. To remedy this situation, we have performed a comprehensive computational study (density functional theory-based molecular dynamics) to determine the composition and structure of the SEI compact layer formed between the Li anode and [Pyr14][TFSI] IL. We found that the [TFSI] anions quickly reacted with Li and decomposed, unlike the [Pyr14] cations which remained stable. The obtained SEI compact layer structure is nonhomogeneous and consists of the atomized S, N, O, F, and C anions oxidized by Li atoms.
科研通智能强力驱动
Strongly Powered by AbleSci AI