The structural and electronic properties of TiO2 polymorphs towards water splitting reaction
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1007/s10854-018-9942-y http://hdl.handle.net/11449/186182 |
Resumo: | Experimental and theoretical techniques are commonly utilized to characterization of materials. In this work, TiO2 nanoparticles (TiO2NP) from anatase and rutile were analyzed by X-ray diffraction (XRD), that was used to follow the structural evolution of the amorphous precipitate, and microstructure analysis was realized with Rietveld refinement. By Rietveld refinements, the crystallographic image file are generated for each sample to be able to perform simulations of the material structure. In addition, density functional theory was used to analyze electronic structures, several adsorptions of the H2O molecule onto TiO2 were performed, using -H was displaced in steps 0.01 angstrom and calculation/optimization energies were obtained up to cleavage H-O-H and O-H formation, taking into account photocatalytic mode of electron density distribution isosurfaces. |
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The structural and electronic properties of TiO2 polymorphs towards water splitting reactionExperimental and theoretical techniques are commonly utilized to characterization of materials. In this work, TiO2 nanoparticles (TiO2NP) from anatase and rutile were analyzed by X-ray diffraction (XRD), that was used to follow the structural evolution of the amorphous precipitate, and microstructure analysis was realized with Rietveld refinement. By Rietveld refinements, the crystallographic image file are generated for each sample to be able to perform simulations of the material structure. In addition, density functional theory was used to analyze electronic structures, several adsorptions of the H2O molecule onto TiO2 were performed, using -H was displaced in steps 0.01 angstrom and calculation/optimization energies were obtained up to cleavage H-O-H and O-H formation, taking into account photocatalytic mode of electron density distribution isosurfaces.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)National Institute for Science and Technology on Organic ElectronicsFAPEMATCENAPAD/SPUniv Fed Mato Grosso, LCM, Dept Quim, Cuiaba, MT, BrazilUniv Estadual Paulista, Fac Engn, Ilha Solteira, SP, BrazilUniv Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP, BrazilUniv Estadual Paulista, Fac Engn, Ilha Solteira, SP, BrazilCNPq: 454704/2014-3CNPq: 152036/2016-4CNPq: 427161/2016-9FAPESP: 2011/11065-0National Institute for Science and Technology on Organic Electronics: CNPq 573762/2008-2National Institute for Science and Technology on Organic Electronics: FAPESP 2008/57706-4FAPEMAT: 214599/2015FAPEMAT: Pronem/569157-2014CENAPAD/SP: Proj650SpringerUniversidade Federal de Mato Grosso do Sul (UFMS)Universidade Estadual Paulista (Unesp)Universidade de São Paulo (USP)Morais, Leonardo H.Pereira, Eder A. [UNESP]Montanhera, Maykon A. [UNESP]Batista, Cinthia S. C.Terezo, Ailton J.Souza, Gabriel L. C. deSpada, Edna R.Paula, Fernando R. de [UNESP]Freitas, Renato G.2019-10-04T12:42:42Z2019-10-04T12:42:42Z2018-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article18282-18289http://dx.doi.org/10.1007/s10854-018-9942-yJournal Of Materials Science-materials In Electronics. Dordrecht: Springer, v. 29, n. 21, p. 18282-18289, 2018.0957-4522http://hdl.handle.net/11449/18618210.1007/s10854-018-9942-yWOS:000446481300035Web of Sciencereponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal Of Materials Science-materials In Electronicsinfo:eu-repo/semantics/openAccess2021-10-23T05:43:31Zoai:repositorio.unesp.br:11449/186182Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-23T05:43:31Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
title |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
spellingShingle |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction Morais, Leonardo H. |
title_short |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
title_full |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
title_fullStr |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
title_full_unstemmed |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
title_sort |
The structural and electronic properties of TiO2 polymorphs towards water splitting reaction |
author |
Morais, Leonardo H. |
author_facet |
Morais, Leonardo H. Pereira, Eder A. [UNESP] Montanhera, Maykon A. [UNESP] Batista, Cinthia S. C. Terezo, Ailton J. Souza, Gabriel L. C. de Spada, Edna R. Paula, Fernando R. de [UNESP] Freitas, Renato G. |
author_role |
author |
author2 |
Pereira, Eder A. [UNESP] Montanhera, Maykon A. [UNESP] Batista, Cinthia S. C. Terezo, Ailton J. Souza, Gabriel L. C. de Spada, Edna R. Paula, Fernando R. de [UNESP] Freitas, Renato G. |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal de Mato Grosso do Sul (UFMS) Universidade Estadual Paulista (Unesp) Universidade de São Paulo (USP) |
dc.contributor.author.fl_str_mv |
Morais, Leonardo H. Pereira, Eder A. [UNESP] Montanhera, Maykon A. [UNESP] Batista, Cinthia S. C. Terezo, Ailton J. Souza, Gabriel L. C. de Spada, Edna R. Paula, Fernando R. de [UNESP] Freitas, Renato G. |
description |
Experimental and theoretical techniques are commonly utilized to characterization of materials. In this work, TiO2 nanoparticles (TiO2NP) from anatase and rutile were analyzed by X-ray diffraction (XRD), that was used to follow the structural evolution of the amorphous precipitate, and microstructure analysis was realized with Rietveld refinement. By Rietveld refinements, the crystallographic image file are generated for each sample to be able to perform simulations of the material structure. In addition, density functional theory was used to analyze electronic structures, several adsorptions of the H2O molecule onto TiO2 were performed, using -H was displaced in steps 0.01 angstrom and calculation/optimization energies were obtained up to cleavage H-O-H and O-H formation, taking into account photocatalytic mode of electron density distribution isosurfaces. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-11-01 2019-10-04T12:42:42Z 2019-10-04T12:42:42Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1007/s10854-018-9942-y Journal Of Materials Science-materials In Electronics. Dordrecht: Springer, v. 29, n. 21, p. 18282-18289, 2018. 0957-4522 http://hdl.handle.net/11449/186182 10.1007/s10854-018-9942-y WOS:000446481300035 |
url |
http://dx.doi.org/10.1007/s10854-018-9942-y http://hdl.handle.net/11449/186182 |
identifier_str_mv |
Journal Of Materials Science-materials In Electronics. Dordrecht: Springer, v. 29, n. 21, p. 18282-18289, 2018. 0957-4522 10.1007/s10854-018-9942-y WOS:000446481300035 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal Of Materials Science-materials In Electronics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
18282-18289 |
dc.publisher.none.fl_str_mv |
Springer |
publisher.none.fl_str_mv |
Springer |
dc.source.none.fl_str_mv |
Web of Science reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799965268895596544 |