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

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 red shift in the absorption edges with the smallest bandgap calculated for Ni/B_sub (2.49 eV). Additionally, the Ni, Se⁴⁺ and Se²⁻ mono-doped systems and Ni/Se⁴⁺ co-doped systems are proposed as promising photocatalysts for water splitting applications and further experimental validation. Moreover, the Ni/B_int+sub and Se/B_int+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.

Hybrid DFT calculations demonstrate that Ni, Se⁴⁺ and Se²⁻ mono-doped and Ni/Se⁴⁺ co-doped TiO₂ are potential photocatalysts for water splitting and hydrogen production.