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dc.contributor.authorFortuin, Brigette Althea
dc.contributor.authorMeabe Iturbe, Leire
dc.contributor.authorRodríguez Peña, Sergio
dc.contributor.authorZhang, Yan
dc.contributor.authorQiao, Lixin
dc.contributor.authorEtxabe Tellería, Julen
dc.contributor.authorGarcía Maestre, Lorena
dc.contributor.authorManzano Moro, Hegoi ORCID
dc.contributor.authorArmand, Michel
dc.contributor.authorMartínez Ibáñez, María
dc.contributor.authorCarrasco Rodríguez, Javier
dc.date.accessioned2023-04-26T17:07:42Z
dc.date.available2023-04-26T17:07:42Z
dc.date.issued2023-01
dc.identifier.citationJournal of Physical Chemistry C 127(4) : 1955-1964 (2023)es_ES
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.urihttp://hdl.handle.net/10810/60941
dc.description.abstractThe advent of Li-metal batteries has seen progress toward studies focused on the chemical modification of solid polymer electrolytes, involving tuning either polymer or Li salt properties to enhance the overall cell performance. This study encompasses chemically modifying simultaneously both polymer matrix and lithium salt by assessing ion coordination environments, ion transport mechanisms, and molecular speciation. First, commercially used lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt is taken as a reference, where F atoms become partially substituted by one or two H atoms in the −CF3 moieties of LiTFSI. These substitutions lead to the formation of lithium(difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide (LiDFTFSI) and lithium bis(difluoromethanesulfonyl)imide (LiDFSI) salts. Both lithium salts promote anion immobilization and increase the lithium transference number. Second, we show that exchanging archetypal poly(ethylene oxide) (PEO) with poly(ε-caprolactone) (PCL) significantly changes charge carrier speciation. Studying the ionic structures of these polymer/Li salt combinations (LiTFSI, LiDFTFSI or LiDFSI with PEO or PCL) by combining molecular dynamics simulations and a range of experimental techniques, we provide atomistic insights to understand the solvation structure and synergistic effects that impact macroscopic properties, such as Li+ conductivity and transference number.es_ES
dc.description.sponsorshipThe authors acknowledge support from the European Commission grant for Erasmus Mundus Joint Master’s Degree MESC+ under Framework Agreement Number 2018-1424/001-001-EMJMD, the EU Marie Sklodowska-Curie COFUND DESTINY project under Grant Agreement No. 945357, and the Basque Government PhD Grant. H.M. acknowledges funding from the “Departamento de Educación, Política Lingüística y Cultura del Gobierno Vasco” (Grant IT1358-22). They also thank SGI/IZO-SGIker UPV/EHU for supercomputing resources.es_ES
dc.language.isoenges_ES
dc.publisherAmerican Chemical Societyes_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/945357es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleMolecular-Level Insight into Charge Carrier Transport and Speciation in Solid Polymer Electrolytes by Chemically Tuning Both Polymer and Lithium Saltes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder© 2023 The Authors. Published by American Chemical Society. Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)es_ES
dc.rights.holderAtribución-NoComercial-SinDerivadas 3.0 España*
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jpcc.2c07032es_ES
dc.identifier.doi10.1021/acs.jpcc.2c07032
dc.contributor.funderEuropean Commission
dc.departamentoesFísicaes_ES
dc.departamentoeuFisikaes_ES


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© 2023 The Authors. Published by American Chemical Society. Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Except where otherwise noted, this item's license is described as © 2023 The Authors. Published by American Chemical Society. Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)