Enhanced solar photocatalytic activity of TiO2 by selenium(IV) ion-doping: Characterization and DFT modeling of the surface

Simple item page
dc.authorscopusid54911752000
dc.authorscopusid55391311300
dc.authorscopusid6603153611
dc.contributor.authorGürkan, Yelda Yalçın
dc.contributor.authorKasapbaşı, E.
dc.contributor.authorÇınar, Zekiye
dc.date.accessioned2022-05-11T14:29:50Z
dc.date.available2022-05-11T14:29:50Z
dc.date.issued2013
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractTiO2 was doped with Se(IV) ions to obtain a visible light active photocatalyst with high photocatalytic activity. In order to characterize and describe the effect of Se(IV)-doping on the electronic and structural properties of TiO2, a combination of experimental structural methods and DFT calculations were used. A series of Se(IV)-doped photocatalysts with different Se(IV) contents were prepared by an incipient wet impregnation method, followed by calcination at 623, 723 and 823K for 1h, 3h and 5h. The Se(IV)-doped photocatalysts were characterized by XRD, XPS, UV-DRS, FESEM, EDX, HR-TEM and surface area (BET) measurements. A high visible light absorption band from 420nm extending up to 650nm in the UV-DRS was obtained. The photocatalytic activity of the Se(IV)-doped TiO2 photocatalyst was also determined by investigating the kinetics of the photocatalytic degradation of 4-nitrophenol under both UV-A and sunlight irradiation. Se(IV)-doped TiO2 enhanced the degradation rate of 4-NP. It also exhibited substantial photocatalytic activity under direct sunlight irradiation. In the computational part of the study, neutral, stoichiometric clusters Ti7O18H8 and Ti25O55H10 cut from the anatase bulk structure and two new models for the Se(IV)-doped TiO2 were developed. The DFT calculations were carried out by the hybrid B3LYP functional, by using double-zeta, LanL2DZ basis set. The experimental results combined with DFT calculations indicated that Se(IV)-doping of TiO2 enhances the visible-light photocatalytic activity by the introduction of additional electronic states originating from the Se 3p orbitals in the band gap. © 2012 Elsevier B.V.
dc.description.sponsorship1001162011; 29-01-02-KAP01
dc.description.sponsorshipThe authors express their thanks to Yıldız Technical University Research Foundation for financial support (Project No: 29-01-02-KAP01), to Degussa Limited Company in Turkey for the generous gift of TiO 2 and to the National Center for High Performance Computing of Turkey (UYBHM) Grant No: 1001162011 .
dc.identifier.doi10.1016/j.cej.2012.10.025
dc.identifier.endpage44
dc.identifier.issn1385-8947
dc.identifier.scopus2-s2.0-84872020613
dc.identifier.scopusqualityQ1
dc.identifier.startpage34
dc.identifier.urihttps://doi.org/10.1016/j.cej.2012.10.025
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7151
dc.identifier.volume214
dc.indekslendigikaynakScopus
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.relation.ispartofChemical Engineering Journal
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT calculations
dc.subjectHeterogeneous photocatalysis
dc.subjectSe(IV)-doping
dc.subjectSunlight
dc.subjectTiO2
dc.subject4-Nitrophenol
dc.subjectBasis sets
dc.subjectBulk structure
dc.subjectDegradation rate
dc.subjectDFT calculation
dc.subjectDFT modeling
dc.subjectDoped-TiO
dc.subjectElectronic and structural properties
dc.subjectHeterogeneous photocatalysis
dc.subjectOrbitals
dc.subjectPhoto catalytic degradation
dc.subjectPhotocatalytic activities
dc.subjectStoichiometric clusters
dc.subjectStructural methods
dc.subjectSunlight
dc.subjectSunlight irradiation
dc.subjectSurface area
dc.subjectTiO
dc.subjectVisible light
dc.subjectVisible light absorption
dc.subjectVisible light active photocatalysts
dc.subjectWet impregnation method
dc.subjectXRD
dc.subjectCalcination
dc.subjectDegradation
dc.subjectDensity functional theory
dc.subjectIrradiation
dc.subjectPhotocatalysis
dc.subjectPhotocatalysts
dc.subjectPhotodegradation
dc.subjectSelenium compounds
dc.subjectTitanium dioxide
dc.titleEnhanced solar photocatalytic activity of TiO2 by selenium(IV) ion-doping: Characterization and DFT modeling of the surface
dc.typeArticle

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
7151.pdf
Size:
1.33 MB
Format:
Adobe Portable Document Format
Description:
Tam Metin / Full Text
Download

Collections

Scopus İndeksli Yayınlar Koleksiyonu
Fen Edebiyat Fakültesi Koleksiyonu

We collect and process your personal information for the following purposes: Authentication, Preferences, Acknowledgement and Statistics.
To learn more, please read our privacy policy.

Customize