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Akademisyenler > Emine Esra KASAPBAŞI > Yayın Detayı

Enhanced solar photocatalytic activity of TiO2 by selenium(IV) ion-doping: Characterization and DFT modeling of the surface     
Yazarlar (3)
Yelda Y. Gurkan
Yıldız Teknik Üniversitesi, Türkiye
Prof. Dr. Emine Esra KASAPBAŞI Prof. Dr. Emine Esra KASAPBAŞI
Yıldız Teknik Üniversitesi, Türkiye
Zekiye Cinar
Yıldız Teknik Üniversitesi, Türkiye
Devamını Göster
Özet
TiO2 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.
Anahtar Kelimeler
TiO2 | DFT calculations | Se(IV)-doping | Sunlight | Heterogeneous photocatalysis
Makale Türü Özgün Makale
Makale Alt Türü ESCI dergilerinde yayınlanan tam makale
Dergi Adı Chemical Engineering Journal
Dergi ISSN 1385-8947 Wos Dergi Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 01-2013
Cilt No 214
Sayı 1
Sayfalar 34 / 44
DOI Numarası 10.1016/j.cej.2012.10.025
Science Direct
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 82
SCOPUS 84
Google Scholar 112
Enhanced solar photocatalytic activity of TiO2 by selenium(IV) ion-doping: Characterization and DFT modeling of the surface

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