dc.contributor.author | Fortuin, Brigette Althea | |
dc.contributor.author | Otegi Bordege, Jon | |
dc.contributor.author | López del Amo, Juan Miguel | |
dc.contributor.author | Rodríguez Peña, Sergio | |
dc.contributor.author | Meabe Iturbe, Leire | |
dc.contributor.author | Manzano Moro, Hegoi ![ORCID](/themes/Mirage2//images/orcid_16x16.png) | |
dc.contributor.author | Martínez Ibáñez, María | |
dc.contributor.author | Carrasco Rodríguez, Javier | |
dc.date.accessioned | 2024-01-19T18:23:29Z | |
dc.date.available | 2024-01-19T18:23:29Z | |
dc.date.issued | 2023-09 | |
dc.identifier.citation | Physical Chemistry Chemical Physics 25(36) : 25038-25054 (2023) | es_ES |
dc.identifier.issn | 1463-9084 | |
dc.identifier.uri | http://hdl.handle.net/10810/64150 | |
dc.description.abstract | Model validation of a well-known class of solid polymer electrolyte (SPE) is utilized to predict the ionic structure and ion dynamics of alternative alkali metal ions, leading to advancements in Na-, K-, and Cs-based SPEs for solid-state alkali metal batteries. A comprehensive study based on molecular dynamics (MD) is conducted to simulate ion coordination and the ion transport properties of poly(ethylene oxide) (PEO) with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt across various LiTFSI concentrations. Through validation of the MD simulation results with experimental techniques, we gain a deeper understanding of the ionic structure and dynamics in the PEO/LiTFSI system. This computational approach is then extended to predict ion coordination and transport properties of alternative alkali metal ions. The ionic structure in PEO/LiTFSI is significantly influenced by the LiTFSI concentration, resulting in different lithium-ion transport mechanisms for highly concentrated or diluted systems. Substituting lithium with sodium, potassium, and cesium reveals a weaker cation-PEO coordination for the larger cesium-ion. However, sodium-ion based SPEs exhibit the highest cation transport number, indicating the crucial interplay between salt dissociation and cation-PEO coordination for achieving optimal performance in alkali metal SPEs. | es_ES |
dc.description.sponsorship | The research was supported by funding as a part of the DESTINY PhD program, funded by the European Union's Horizon2020 research and innovation program under the Marie Skłodowska-Curie Actions COFUND (Grant No. 945357), and funding through the Basque Government PhD Grant. The authors also acknowledge funding from ‘Departamento de Educación, Política Lingüística y Cultura del Gobierno Vasco’ (Grant No. IT1358-22), the Basque Government (PRE_2022_1_0034), and thank SGI/IZO-SGIker UPV/EHU for providing supercomputing resources. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | RSC | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/945357 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/3.0/es/ | * |
dc.title | Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported License. | es_ES |
dc.rights.holder | Atribución-NoComercial 3.0 España | * |
dc.relation.publisherversion | https://pubs.rsc.org/en/content/articlelanding/2023/CP/d3cp02989a | es_ES |
dc.identifier.doi | 10.1039/d3cp02989a | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Física | es_ES |
dc.departamentoeu | Fisika | es_ES |