Effect of ionic liquid saturation on electrode interface behavior and capacitance

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science Pub Date : 2025-06-26 DOI:10.1016/j.apsusc.2025.163902

Xiangshang Shan , Yuting Zhao , Mengmeng Ge , Guohui Zhou , Timing Fang , Xiaomin Liu

{"title":"Effect of ionic liquid saturation on electrode interface behavior and capacitance","authors":"Xiangshang Shan , Yuting Zhao , Mengmeng Ge , Guohui Zhou , Timing Fang , Xiaomin Liu","doi":"10.1016/j.apsusc.2025.163902","DOIUrl":null,"url":null,"abstract":"<div><div>This study employs molecular dynamics simulations to investigate four representative ionic liquids ([Bmim]Cl, [Bpy]Cl, [Bpip]Cl, [Bpyr]Cl) in conjunction with a PTCDA-based negative electrode interface. It systematically explores the impact of ion structure (saturated/unsaturated heterocycles) on interfacial adsorption behavior, electric double-layer capacitance, and energy storage efficiency. We conducted multidimensional analyses, including number density distribution, mean square displacement (MSD), radial distribution function (RDF), and conformational distribution, to explore the interfacial behavior in detail. Due to π-π interaction and strong electrostatic adsorption, unsaturated cations form a compact and ordered double layer structure at the interface, and the capacitance value is significantly higher than that of saturated cations. Compared to their unsaturated counterparts, saturated cations demonstrate greater diffusion rates, which may contribute to improved rate performance in energy storage devices. This research offers theoretical guidance for tailoring ionic liquid molecules and optimizing supercapacitor interfaces.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"710 ","pages":"Article 163902"},"PeriodicalIF":6.3000,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Surface Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169433225016174","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

This study employs molecular dynamics simulations to investigate four representative ionic liquids ([Bmim]Cl, [Bpy]Cl, [Bpip]Cl, [Bpyr]Cl) in conjunction with a PTCDA-based negative electrode interface. It systematically explores the impact of ion structure (saturated/unsaturated heterocycles) on interfacial adsorption behavior, electric double-layer capacitance, and energy storage efficiency. We conducted multidimensional analyses, including number density distribution, mean square displacement (MSD), radial distribution function (RDF), and conformational distribution, to explore the interfacial behavior in detail. Due to π-π interaction and strong electrostatic adsorption, unsaturated cations form a compact and ordered double layer structure at the interface, and the capacitance value is significantly higher than that of saturated cations. Compared to their unsaturated counterparts, saturated cations demonstrate greater diffusion rates, which may contribute to improved rate performance in energy storage devices. This research offers theoretical guidance for tailoring ionic liquid molecules and optimizing supercapacitor interfaces.

Abstract Image

查看原文本刊更多论文

离子液体饱和度对电极界面行为和电容的影响

本研究采用分子动力学模拟研究了四种具有代表性的离子液体（[Bmim]Cl, [Bpy]Cl, [Bpip]Cl, [Bpyr]Cl）与基于ptcda的负极界面的结合。系统探讨了离子结构（饱和/不饱和杂环）对界面吸附行为、双电层电容和储能效率的影响。通过数密度分布、均方位移（MSD）、径向分布函数（RDF）和构象分布等多维分析，详细探讨了界面行为。由于π-π相互作用和强静电吸附作用，不饱和阳离子在界面处形成致密有序的双层结构，电容值明显高于饱和阳离子。与不饱和阳离子相比，饱和阳离子表现出更大的扩散速率，这可能有助于提高储能装置的速率性能。该研究为离子液体分子裁剪和超级电容器界面优化提供了理论指导。

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

Applied Surface Science 工程技术-材料科学：膜

CiteScore

12.50

自引率

7.50%

发文量

3393

审稿时长

67 days

期刊介绍： Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.