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dc.contributor.author
Juan, Julián
dc.contributor.author
Fernández Werner, Luciana
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Bechthold, Pablo Ignacio
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Jasen, Paula Verónica
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Faccio, Ricardo
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Gonzalez, Estela Andrea
dc.date.available
2024-02-19T14:07:11Z
dc.date.issued
2023-09
dc.identifier.citation
Juan, Julián; Fernández Werner, Luciana; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Faccio, Ricardo; et al.; Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk: A theoretical study; Elsevier Science; Computational Materials Science; 228; 9-2023; 1-10
dc.identifier.issn
0927-0256
dc.identifier.uri
http://hdl.handle.net/11336/227414
dc.description.abstract
We performed Density Functional Theory calculations with Hubbard methodology (DFT + U) in order to study Li intercalation in H2Ti3O7 and the electronic and thermodynamic properties of this doped system. The calculated voltages for the three doped systems considered were found to be stable and with promising values. Their electronic structure presented a small magnetic moment induced due to the asymmetry present in the spin up and spin down contribution to the densities of states. Also, the systems present a type-n semiconductor behaviour. A charge transfer of 0.7e- from Li to titanate was observed. Phonon densities of states show the presence of H and O peaks at high frequencies in these systems. A novel theoretical thermodynamic study on Li intercalation in this titanate was performed, finding that the doped systems have stable and promising properties. The calculated bulk's Gibbs free energy difference was of −252 kJ·mol−1. The Nudged Elastic Band (NEB) methodology and on-the-fly force field machine learning (MLFF) from ab initio molecular dynamics (AIMD) were applied to determine the stability sites for Li. From selected diffusion paths for Li, we found that there is one in the structure with an energy barrier of 0.33 eV. Consequently, this study presents innovative and significant results as a guide for future theoretical and experimental works on this potentially Li-ion battery anode material.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DFT
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H2TI3O7
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INTERCALATION
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LITHIUM
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THERMODYNAMICS
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Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk: A theoretical study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-02-19T10:20:51Z
dc.journal.volume
228
dc.journal.pagination
1-10
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: 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.description.fil
Fil: Fernández Werner, Luciana. Universidad de la República; Uruguay
dc.description.fil
Fil: 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.description.fil
Fil: 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.description.fil
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
dc.description.fil
Fil: 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
dc.journal.title
Computational Materials Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0927025623003385
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.commatsci.2023.112344
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