The structural and electronic properties of TiO2 polymorphs towards water splitting reaction

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dc.contributor.authorMorais, Leonardo H.
dc.contributor.authorPereira, Eder A. [UNESP]
dc.contributor.authorMontanhera, Maykon A. [UNESP]
dc.contributor.authorBatista, Cinthia S. C.
dc.contributor.authorTerezo, Ailton J.
dc.contributor.authorSouza, Gabriel L. C. de
dc.contributor.authorSpada, Edna R.
dc.contributor.authorPaula, Fernando R. de [UNESP]
dc.contributor.authorFreitas, Renato G.
dc.contributor.institutionUniversidade Federal de Mato Grosso do Sul (UFMS)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2019-10-04T12:42:42Z
dc.date.available2019-10-04T12:42:42Z
dc.date.issued2018-11-01
dc.description.abstractExperimental 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.en
dc.description.affiliationUniv Fed Mato Grosso, LCM, Dept Quim, Cuiaba, MT, Brazil
dc.description.affiliationUniv Estadual Paulista, Fac Engn, Ilha Solteira, SP, Brazil
dc.description.affiliationUniv Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Fac Engn, Ilha Solteira, SP, Brazil
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipNational Institute for Science and Technology on Organic Electronics
dc.description.sponsorshipFAPEMAT
dc.description.sponsorshipCENAPAD/SP
dc.description.sponsorshipIdCNPq: 454704/2014-3
dc.description.sponsorshipIdCNPq: 152036/2016-4
dc.description.sponsorshipIdCNPq: 427161/2016-9
dc.description.sponsorshipIdFAPESP: 2011/11065-0
dc.description.sponsorshipIdNational Institute for Science and Technology on Organic Electronics: CNPq 573762/2008-2
dc.description.sponsorshipIdNational Institute for Science and Technology on Organic Electronics: FAPESP 2008/57706-4
dc.description.sponsorshipIdFAPEMAT: 214599/2015
dc.description.sponsorshipIdFAPEMAT: Pronem/569157-2014
dc.description.sponsorshipIdCENAPAD/SP: Proj650
dc.format.extent18282-18289
dc.identifierhttp://dx.doi.org/10.1007/s10854-018-9942-y
dc.identifier.citationJournal Of Materials Science-materials In Electronics. Dordrecht: Springer, v. 29, n. 21, p. 18282-18289, 2018.
dc.identifier.doi10.1007/s10854-018-9942-y
dc.identifier.issn0957-4522
dc.identifier.urihttp://hdl.handle.net/11449/186182
dc.identifier.wosWOS:000446481300035
dc.language.isoeng
dc.publisherSpringer
dc.relation.ispartofJournal Of Materials Science-materials In Electronics
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.titleThe structural and electronic properties of TiO2 polymorphs towards water splitting reactionen
dc.typeArtigo
dcterms.licensehttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dcterms.rightsHolderSpringer

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