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dc.contributor.author
Luque Di Salvo, Javier Esteban
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dc.contributor.author
Luque, Guillermina Leticia
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dc.contributor.author
De Luca, Giorgio
dc.date.available
2023-08-15T15:40:02Z
dc.date.issued
2022-01
dc.identifier.citation
Luque Di Salvo, Javier Esteban; Luque, Guillermina Leticia; De Luca, Giorgio; Lithium polysulfide conformer analysis in ether-based solvents for Li-S batteries; Royal Society of Chemistry; Molecular Systems Design and Engineering; 7; 4; 1-2022; 364-373
dc.identifier.uri
http://hdl.handle.net/11336/208348
dc.description.abstract
A fundamental understanding of polysulfide conformers in common (ether-based) solvents used in prototype lithium-sulfur batteries is mandatory to push the technology towards practical applications. In this work, molecular dynamics simulations were used to perform a detailed conformational analysis and dynamics ascertainment of lithium hexasulfide Li2S6 as a representative of soluble long-chain lithium polysulfides. This novel conformational dynamics study based on 106 structures per studied system provides important insights into open questions such as how many Li+ coordinate polysulfides are correlated to lithium transport and polysulfide clustering. The simulations predict that monoanionic LiS6− in its closed conformation is the predominant structure in 1,2-dioxolane and dimethoxyethane equimolar mixtures. If a second Li+ approaches, that leads to the opening of the polysulfide chain and the formation of neutral Li2S6 (open conformer). By changing the electrolyte composition, the relative distribution of closed and open conformers varies, although closed LiS6− remains the most abundant conformer compared to the open one. There are three major findings from this work: the first is that there is a greater abundance of the closed conformer, in which the closed/open aspect ratio depends on electrolyte composition; the second is that the polysulfide charge distribution resulting from the nearby coordinating lithium cations was determined; and the third is that the number and type of solvent molecules coordinating the lithium polysulfide were determined. These findings, which have been missing up to now to the best of our knowledge, provide crucial information for the design of strategies to suppress the unwanted polysulfide shuttle effect, such as engineered separators and cathode protective layers.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Lithium sulfur battery
dc.subject
Molecular dynamics
dc.subject
Polysulfide shuttle
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Lithium polysulfide conformer analysis in ether-based solvents for Li-S batteries
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T17:08:40Z
dc.identifier.eissn
2058-9689
dc.journal.volume
7
dc.journal.number
4
dc.journal.pagination
364-373
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Luque Di Salvo, Javier Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina
dc.description.fil
Fil: Luque, Guillermina Leticia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Teórica y Computacional; Argentina
dc.description.fil
Fil: De Luca, Giorgio. Istituto Per la Tecnologia Delle Membrane; Italia
dc.journal.title
Molecular Systems Design and Engineering
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d1me00185j
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2022/ME/D1ME00185J
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