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Akademisyenler > Emine Esra KASAPBAŞI > Yayın Detayı

Investigation of the Electronic Structure of Metal-Doped TiO2 Photocatalysts       
Yazarlar (3)
Prof. Dr. Emine Esra KASAPBAŞI Prof. Dr. Emine Esra KASAPBAŞI
Haliç Üniversitesi, Türkiye
Serap Kırcı
Yıldız Teknik Üniversitesi, Türkiye
Arzu Hatipoğlu
Yıldız Teknik Üniversitesi, Türkiye
Devamını Göster
Özet
Abstract: Water contamination is one of the most critical environmental issues, necessitating the development of effective wastewater treatment methods. The utilization of TiO2 photocatalysts for pollutant removal in wastewater has gained significant attention. This study aims to explore the photocatalytic properties of TiO2 modified through the introduction of different metal dopants, thus altering its electronic structure. Using the density functional theory (DFT) method, we examined the photocatalytic properties of TiO2 clusters doped with metals carrying charges of +3, +4, and +5. Our findings indicate that the incorporation of these metals led to reduced energy and increased stability for the majority of TiO2 clusters. The calculated UV-vis absorption results revealed that the wavelengths of Model B were extended further in the metal cation-doped TiO2 clusters compared to Model A. Our DFT calculations demonstrated that the photocatalytic activity of the TiO2 structure was enhanced upon doping with metals of +3, +4, and +5 valence.
Anahtar Kelimeler
TiO2 | DFT | molecular modeling | photocatalytic activity | transition metals
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı High Energy Chemistry
Dergi ISSN 0018-1439 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q4
Makale Dili Türkçe
Basım Tarihi 10-2024
Cilt No 58
Sayı 5
Sayfalar 527 / 535
Doi Numarası 10.1134/S0018143924700498
Makale Linki https://doi.org/10.1134/s0018143924700498
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 1
SCOPUS 1
Google Scholar 1
Investigation of the Electronic Structure of Metal-Doped TiO2 Photocatalysts

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