Origin of the enhanced photocatalytic activity of (Ni, Se, and B) mono- and co-doped anatase TiO2 materials under visible light: a hybrid DFT study. Issue 70 (26th November 2020)

• Record Type: Journal Article
• Authors: Ibrahim, Hanan H.; Mohamed, Adel A.; Ibrahim, Ismail A. M.
• Is Part Of: RSC advances. Volume 10:Issue 70(2020)
• Page Start: 43092
• Page End: 43102
• Publication Date: 2020-11-26
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra07781j
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Hybrid DFT calculations demonstrate that Ni, Se 4+ and Se 2− mono-doped and Ni/Se 4+ co-doped TiO2 are potential photocatalysts for water splitting and hydrogen production. Abstract : The characteristic properties of TiO2 (anatase) make doping necessary to enhance its photocatalytic activity. Herein, a density functional theory (DFT) study using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional was performed to precisely investigate the effect of mono- and co-doping (Ni, Se and B) on the structural, electronic and optical properties of anatase TiO2 . Notably, the origin of the enhanced photocatalytic activity of the modified systems was determined. The response to visible light was enhanced for all the mono- and co-doped materials except for Bint, and the highest absorption coefficient was observed for Se 4+ mono-doping and Se/Bint+sub and Ni/Bsub co-doping. The decrease in bandgap is associated with a red shift in the absorption edges with the smallest bandgap calculated for Ni/Bsub (2.49 eV). Additionally, the Ni, Se 4+ and Se 2− mono-doped systems and Ni/Se 4+ co-doped systems are proposed as promising photocatalysts for water splitting applications and further experimental validation. Moreover, the Ni/Bint+sub and Se/Bint+sub co-doped materials can also be valuable photocatalysts for other energy applications due to their enhanced visible light activity and the prolonged lifetime of their produced charge carriers.