Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)

dc.creatorJuan, Julián
dc.creatorFernández Werner, L.
dc.creatorBechthold, Pablo Ignacio
dc.creatorJiménez, María Julia
dc.creatorJasen, Paula Verónica
dc.creatorFaccio, Ricardo
dc.creatorGonzalez, Estela Andrea
dc.date2021-11-15
dc.date.accessioned2023-08-31T00:35:44Z
dc.date.available2023-08-31T00:35:44Z
dc.identifierhttp://hdl.handle.net/11336/173456
dc.identifierJuan, Julián; Fernández Werner, L.; Bechthold, Pablo Ignacio; Jiménez, María Julia; Jasen, Paula Verónica; et al.; Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B); Elsevier Science; Applied Surface Science; 566; 150679; 15-11-2021; 1-12
dc.identifier0169-4332
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8543592
dc.descriptionIn this work, Li doped TiO2(B) was modelled throughout the implementation of density functional theory with Hubbard methodology (DFT + U) in order to understand its vibrational and thermodynamics properties. Firstly, we performed structural, electronic structure and charge density difference studies in order to find accurately modelled systems. The electronic structure analysis shows that the lithiated systems have a metallic character and a n-type behavior, also the asymmetric DOS reveals that a small induced magnetic moment is present. The charge density difference analysis confirmed that the charge transfer is from the Li to the oxide. The vibrational properties studies present the undiscovered irreducible representation of the Li-TiO2(B) systems and its phononic densities. Moreover, the Raman spectroscopy studies of the bulk show great correspondence with experimental literature and the novel spectra obtained of the doped systems show a dispersion and displacement of the peaks. Additionally, the thermodynamic properties studies show evidence that both doped systems show promising features. Therefore, the results obtained here are innovative and can be used as reference connected with future experimental studies of this material, which has potential to be employed as a Li-ion battery anode.
dc.descriptionFil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.descriptionFil: Fernández Werner, L.. Universidad de la República; Uruguay
dc.descriptionFil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.descriptionFil: Jiménez, María Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.descriptionFil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.descriptionFil: Faccio, Ricardo. Universidad de la República; Uruguay
dc.descriptionFil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
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dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433221017451
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2021.150679
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.rightshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subjectDFT
dc.subjectLITHIUM
dc.subjectRAMAN
dc.subjectTHERMODYNAMICS
dc.subjectTIO2(B)
dc.subjecthttps://purl.org/becyt/ford/1.3
dc.subjecthttps://purl.org/becyt/ford/1
dc.titleThermodynamic functions and vibrational properties of Li intercalation in TiO2(B)
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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