Atenção!


O atendimento às questões referentes ao Repositório Institucional será interrompido entre os dias 20 de dezembro de 2025 a 4 de janeiro de 2026.

Pedimos a sua compreensão e aproveitamos para desejar boas festas!

Logo do repositório

Lithium migration at low concentration in TiO2 polymorphs

Página do item simplificado
dc.contributor.authorArrouvel, Corinne
dc.contributor.authorPeixoto, Thiago C. [UNESP]
dc.contributor.authorValerio, Mario E. G.
dc.contributor.authorParker, Stephen C.
dc.contributor.institutionUniv Bath
dc.contributor.institutionUniversidade Federal de Sergipe (UFS)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-11-26T16:17:18Z
dc.date.available2018-11-26T16:17:18Z
dc.date.issued2015-11-15
dc.description.abstractWe report an atomistic simulation study at low concentration of lithium in scanning all the possible pathways for Li migration in TiO2 polymorphs. We are particularly interested in showing the effects of the structural properties on the intercalation energies and on the energy barriers for ion diffusion. The most favourable directions for Li+ transport are highlighted and we observe an anisotropic diffusion in rutile, brookite and TiO2-B whereas the diffusion is isotropic in the case of anatase. The lowest energy barrier is calculated in rutile but it is not a key factor to determine the efficiency of Li-battery materials. Intercalation energies of stable and transition states are however important data to take into account as well as the Li pathway in order to evaluate the potentiality of each polymorph for Li migration. (C) 2015 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Bath, Dept Chem, Bath BA2 7AY, Avon, England
dc.description.affiliationUniv Fed Sergipe, Dept Fis, BR-49100000 Sao Cristovao, Sergipe, Brazil
dc.description.affiliationUniv Fed Sao Carlos, DFQM, BR-18052780 Sorocaba, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Inst Fis Teor, BR-01140070 Sao Paulo, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Inst Fis Teor, BR-01140070 Sao Paulo, SP, Brazil
dc.description.sponsorshipFAPITEC
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipPIBIC fellowship
dc.description.sponsorshipCENAPAD-SP Campinas
dc.description.sponsorshipIdCENAPAD-SP Campinas: 554
dc.format.extent43-51
dc.identifierhttp://dx.doi.org/10.1016/j.comptc.2015.09.002
dc.identifier.citationComputational And Theoretical Chemistry. Amsterdam: Elsevier Science Bv, v. 1072, p. 43-51, 2015.
dc.identifier.doi10.1016/j.comptc.2015.09.002
dc.identifier.fileWOS000363822800007.pdf
dc.identifier.issn2210-271X
dc.identifier.urihttp://hdl.handle.net/11449/160930
dc.identifier.wosWOS:000363822800007
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofComputational And Theoretical Chemistry
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.subjectLithium-ion batteries
dc.subjectAnode
dc.subjectAtomistic simulations
dc.subject3D pathways
dc.subjectTiO2-B
dc.subjectAnatase
dc.titleLithium migration at low concentration in TiO2 polymorphsen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Física Teórica (IFT), São Paulopt

Arquivos

Pacote original

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
WOS000363822800007.pdf
Tamanho:
1.19 MB
Formato:
Adobe Portable Document Format
Descrição:
Baixar

Coleções

São Paulo - IFT - Instituto de Física Teórica