Speaker
Mr
DIMA RATSHILUMELA STEV
(CSIR/UNIVEN)
Description
The electronic structures and optical properties of brookite TiO2 (210) surfaces doped with transition metals (Ru and Pt) have been investigated by first-principles calculations based on the density functional theory employing generalized gradient approximation (GGA). The modelled surface structures were constructed from an optimized brookite bulk structure. TiO2 surfaces were doped with transition metals, with one Ti atom replaced by a transition metal atom. The results indicate that both transition metals doping can narrow the band gap of TiO2, leading to the improvement in the photo reactivity of TiO2. The metal dopants shift the absorption to high wavelengths and improves optical absorbance in visible and near-IR region.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Apply to be<br> considered for a student <br> award (Yes / No)?
yes
Primary author
Mr
DIMA RATSHILUMELA STEV
(CSIR/UNIVEN)
Co-authors
Dr
Nnditshedzeni Eric Maluta
(University of Venda)
Dr
Rapela Maphanga
(CSIR)
