咪唑基离子液体与锂金属电池电解质添加剂相互作用的理论研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-07-04 DOI:10.1016/j.molliq.2025.128061

Rongde Sun , Jiaxin Tang , Chengren Li , Nan Zhou , Chen Wang , Haoxin Xue , Shizhen Lin , Changjun Peng , Honglai Liu , Shaoze Zhang

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引用次数: 0

摘要

在添加剂存在的情况下，离子液体作为锂金属电池的电解质可以显著提高锂金属电池的性能。然而，这种增强的机制仍然不清楚。本研究采用密度泛函理论（DFT）研究了咪唑阳离子与双（三氟甲基磺酰基）亚胺阴离子在五种常规添加剂下的相互作用。本研究阐明了离子液体与添加剂之间的相互作用，可为设计适合锂金属电池的离子液体电解质提供参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The interactions between imidazolyl ionic liquids and electrolyte additives in lithium metal batteries: a theoretical study

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The interactions between imidazolyl ionic liquids and electrolyte additives in lithium metal batteries: a theoretical study

In the presence of additives, the use of ionic liquid as the electrolyte in lithium metal batteries can markedly enhance their performance. Nevertheless, the mechanism responsible for this enhancement remains unclear. In this study, we employ density functional theory (DFT) to study the interactions among imidazole cations and double (three fluorinated methyl sulfonyl) imide anions with five conventional additives. This work elucidates the interaction between ionic liquids and additives, which may provide reference for designing ionic liquid-based electrolytes suitable for lithium metal batteries.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.