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.

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 B_int, and the highest absorption coefficient was observed for Se⁴⁺ mono-doping and Se/B_int+sub and Ni/B_sub co-doping. The decrease in bandgap is associated with a re

SUBMITTER: Ibrahim HH 

PROVIDER: S-EPMC9058140 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature