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MoS2 2D-polymorphs as Li-/Na-ion batteries: 1T' vs 2H phases

dc.contributor.authorGonzález J.W
dc.contributor.authorFlórez E
dc.contributor.authorCorrea J.D.
dc.date.accessioned2024-07-31T21:07:01Z
dc.date.available2024-07-31T21:07:01Z
dc.date.created2024
dc.identifier.issn1677322
dc.identifier.urihttp://hdl.handle.net/11407/8448
dc.descriptionIn this study, we compare the performance of two phases of MoS2 monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion concentration to analyze the electronic structure, ion kinetics, and battery performance. The pristine 2H-MoS2 monolayer is the ground state. However, the charge transfer effects above a critical ion concentration yield a stability change, where the 1T'-MoS2 monolayer with adsorbed ions becomes more stable than the 2H counterpart. The diffusion of ions onto the 1T' monolayer is anisotropic, being more efficient at ion adsorption than the 2H phase. Finally, we calculate the open circuit voltage and specific capacity, confirming that the 1T'-MoS2 phase has great potential for developing lithium/sodium ion batteries. © 2023 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85181907271&doi=10.1016%2fj.molliq.2023.123904&partnerID=40&md5=a54c7318e632ecd1a905212d177c6fd8
dc.sourceJournal of Molecular Liquids
dc.sourceJ Mol Liq
dc.sourceScopus
dc.subjectCharge transfereng
dc.subjectDensity functional theoryeng
dc.subjectElectronic structureeng
dc.subjectGround stateeng
dc.subjectLayered semiconductorseng
dc.subjectLithium batterieseng
dc.subjectMetal ionseng
dc.subjectMolecular dynamicseng
dc.subjectMonolayerseng
dc.subjectOpen circuit voltageeng
dc.subjectSulfur compoundseng
dc.subjectDensity-functional-theoryeng
dc.subjectElectronic.structureeng
dc.subjectIon batterieseng
dc.subjectIon concentrationseng
dc.subjectIon kineticseng
dc.subjectLithium ionseng
dc.subjectNa-ion batterieseng
dc.subjectPerformanceeng
dc.subjectSodium ionseng
dc.subjectTwo phaseeng
dc.subjectMolybdenum compoundseng
dc.titleMoS2 2D-polymorphs as Li-/Na-ion batteries: 1T' vs 2H phaseseng
dc.typearticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.type.spaArtículo
dc.identifier.doi10.1016/j.molliq.2023.123904
dc.relation.citationvolume396
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationGonzález, J.W., Departamento de Física, Universidad Técnica Federico Santa María, Casilla Postal 110V, Valparaíso, Chile
dc.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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