Impact of anion on properties of lithium ion battery electrolytes: A molecular dynamics investigation

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-08 DOI:10.1016/j.molliq.2025.127712

Mohammed Wasay Mudassir , Mahesh Mynam , Bharath Ravikumar , Beena Rai

{"title":"Impact of anion on properties of lithium ion battery electrolytes: A molecular dynamics investigation","authors":"Mohammed Wasay Mudassir , Mahesh Mynam , Bharath Ravikumar , Beena Rai","doi":"10.1016/j.molliq.2025.127712","DOIUrl":null,"url":null,"abstract":"<div><div>Lithium ion batteries (LIBs) are state-of-the-art rechargeable energy storage systems. Applications that demand fast-charging, high energy density, and long cycle life such as electric vehicles call for development of novel battery materials. Electrolyte, an important component of the battery, plays a crucial role in defining rate capability, cycle life, and safety of LIBs. In this work, we simulate various electrolytes composing of ethylene carbonate (EC) solvent, and salts such as <span><math><mi>LiP</mi><msub><mrow><mi>F</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>, LiFSI, and LiTDI within the molecular dynamics (MD) method. We study structural and dynamic properties of these electrolytes to understand the impact of anion on various properties of the electrolytes of 1 mol/kg salt concentration as a function of temperature. At lower temperatures LiFSI shows better ionic conductivity than <span><math><mi>LiP</mi><msub><mrow><mi>F</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span>, while <span><math><mi>LiP</mi><msub><mrow><mi>F</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> performs better at higher temperatures. LiTDI shows notably the least ionic conductivity across temperatures. The LiFSI and LiTDI electrolytes show distinct structural properties compared to that of <span><math><mi>LiP</mi><msub><mrow><mi>F</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> electrolyte, which may influence the composition of solid-electrolyte interface (SEI), stability of which is crucial for safety and cycle life of LIBs. Our findings provide valuable insights into the role of anion in defining various properties of the electrolyte that help design novel electrolytes for advanced LIBs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127712"},"PeriodicalIF":5.3000,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225008888","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Lithium ion batteries (LIBs) are state-of-the-art rechargeable energy storage systems. Applications that demand fast-charging, high energy density, and long cycle life such as electric vehicles call for development of novel battery materials. Electrolyte, an important component of the battery, plays a crucial role in defining rate capability, cycle life, and safety of LIBs. In this work, we simulate various electrolytes composing of ethylene carbonate (EC) solvent, and salts such as

LiP F_{6}

, LiFSI, and LiTDI within the molecular dynamics (MD) method. We study structural and dynamic properties of these electrolytes to understand the impact of anion on various properties of the electrolytes of 1 mol/kg salt concentration as a function of temperature. At lower temperatures LiFSI shows better ionic conductivity than

LiP F_{6}

, while

LiP F_{6}

performs better at higher temperatures. LiTDI shows notably the least ionic conductivity across temperatures. The LiFSI and LiTDI electrolytes show distinct structural properties compared to that of

LiP F_{6}

electrolyte, which may influence the composition of solid-electrolyte interface (SEI), stability of which is crucial for safety and cycle life of LIBs. Our findings provide valuable insights into the role of anion in defining various properties of the electrolyte that help design novel electrolytes for advanced LIBs.

查看原文本刊更多论文

阴离子对锂离子电池电解质性能的影响：分子动力学研究

锂离子电池（LIBs）是最先进的可充电储能系统。电动汽车等需要快速充电、高能量密度和长循环寿命的应用需要开发新型电池材料。电解质是电池的重要组成部分，对锂离子电池的倍率、循环寿命和安全性起着至关重要的作用。在这项工作中，我们在分子动力学（MD）方法中模拟了由碳酸乙烯（EC）溶剂和盐（如LiPF6， LiFSI和LiTDI）组成的各种电解质。我们研究了这些电解质的结构和动力学性质，以了解阴离子对1 mol/kg盐浓度下电解质各种性质的影响随温度的变化。在较低温度下，LiFSI的离子电导率优于LiPF6，而LiPF6在较高温度下表现更好。LiTDI在不同温度下表现出最低的离子电导率。与LiPF6电解质相比，LiFSI和LiTDI电解质表现出不同的结构特性，这可能会影响固体电解质界面（SEI）的组成，SEI的稳定性对锂离子电池的安全性和循环寿命至关重要。我们的发现为阴离子在定义电解质的各种特性方面的作用提供了有价值的见解，有助于为先进的lib设计新型电解质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.