期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 16, 页码 4577-4586出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b01515
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资金
- LG Chem
- Act 211 Government of the Russian Federation [02.A03.21.0011]
- Supercomputer Simulation Laboratory of the South Ural State University
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 [Pyr(14)] [TFSI] IL. We found that the [TFSI] anions quickly reacted with Li and decomposed, unlike the [Pyr(14)] 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.
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