On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors
| العنوان: | On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors |
|---|---|
| المؤلفون: | Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon, Mathieu Salanne |
| المساهمون: | Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.) |
| المصدر: | Electrochimica Acta Electrochimica Acta, 2023, 455, pp.142380. ⟨10.1016/j.electacta.2023.142380⟩ |
| بيانات النشر: | American Chemical Society (ACS), 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Chemical Engineering, Electrochemistry, [CHIM.OTHE]Chemical Sciences/Other |
| الوصف: | International audience; The performance of supercapacitors is governed by the structure and dynamics of ions at the solid/liquid interface. At the molecular scale, these properties result from a subtle combination of electrolyte-electrolyte and electrolyte-electrode interactions. Although the former are well captured by conventional force fields, validated against experiments, the latter are much more difficult to parameterize accurately. In this work, by using constant potential classical molecular dynamics, we investigate the effect of the strength of the electrode-electrolyte van der Waals interactions on the interfacial properties for a system composed of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid and a graphite electrode. We show that stronger van der Waals interactions lead to a decrease in the exchange of co-ions by counter-ions with the increase of potential difference and, thus, to a lower capacitance of the devices. The ion exchange dynamics is strongly affected, but the charging rate remains constant over the whole range of studied parameters. This study emphasizes the need for a careful parameterization of force fields for electrode materials in future classical molecular dynamics studies. |
| تدمد: | 0013-4686 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e01cef34c6cfba75852b13408d1d3654 https://doi.org/10.26434/chemrxiv-2022-v2sm6 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....e01cef34c6cfba75852b13408d1d3654 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 00134686 |
|---|