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dc.contributor.author
Vargas Villanueva, Steven
dc.contributor.author
Torres Ceron, Darwin Augusto
dc.contributor.author
Amaya Roncancio, S.
dc.contributor.author
Arellano-Ramírez, I.D.
dc.contributor.author
Riva, Julieta Soledad
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dc.contributor.author
Restrepo Parra, Elisabeth
dc.date.available
2023-11-14T14:08:42Z
dc.date.issued
2022-10
dc.identifier.citation
Vargas Villanueva, Steven; Torres Ceron, Darwin Augusto; Amaya Roncancio, S.; Arellano-Ramírez, I.D.; Riva, Julieta Soledad; et al.; Study of the incorporation of S in TiO2/SO42− Coatings produced by PEO process through XPS and DFT; Elsevier Science; Applied Surface Science; 599; 10-2022; 1-9
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/218043
dc.description.abstract
TiO2 has been widely studied due to its wide range of applications. Various techniques have been used for its synthesis. Plasma Electrolytic Oxidation (PEO) has been a synthesis technique of great interest since it allows obtaining coatings and incorporating different ions at environmental conditions. In this work, the synthesis of TiO2/SO42− was carried out by means of PEO, characterized by Raman, XRD (X-Ray Diffraction) and XPS (X-Ray Photoelectrons Spectroscopy). The experimental results were used for DFT (Density Functional Theory) simulations. For the PEO process, 99% Ti sheets, 0.10 M H2SO4 and 6 min synthesis time were used with useful cycle variations of 2% and 50%. On the other hand, DFT calculations were carried out to demonstrate the formation of structural defects in TiO2/S systems from the experimental results. The Raman and the XRD results show the presence of anatase and rutile phase of TiO2 in both useful cycles. The XPS results showed the presence of S in the form of SO42−, both on the surface of the material and in the bulk. The calculations showed that the quantification of sulfate ions in the Ti site was energetically favorable with a formation energy value of −3.09 eV, slightly lower than that of the bulk without substitution, which was −3.21 eV. Additionally, the DOS (densities of state) and substitution energy were analyzed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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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
COATING
dc.subject
PEO
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SYNTHESIS
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TIO2/SO42−
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XPS-DFT
dc.subject.classification
Recubrimientos y Películas
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dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Study of the incorporation of S in TiO2/SO42− Coatings produced by PEO process through XPS and DFT
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-13T10:43:34Z
dc.journal.volume
599
dc.journal.pagination
1-9
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Vargas Villanueva, Steven. Universidad Nacional de Colombia Manizales; Colombia
dc.description.fil
Fil: Torres Ceron, Darwin Augusto. Universidad Nacional de Colombia Manizales; Colombia. Universidad Tecnológica de Pereira; Colombia
dc.description.fil
Fil: Amaya Roncancio, S.. Universidad Nacional de Colombia Manizales; Colombia. Universidad de la Costa; Colombia
dc.description.fil
Fil: Arellano-Ramírez, I.D.. Universidad Nacional de Colombia Manizales; Colombia. Universidad Tecnológica de Pereira; Colombia
dc.description.fil
Fil: Riva, Julieta Soledad. 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
dc.description.fil
Fil: Restrepo Parra, Elisabeth. Universidad Nacional de Colombia Manizales; Colombia
dc.journal.title
Applied Surface Science
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.apsusc.2022.153811
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