Pure Anatase Titania (TiO2), mixed 1.0 wt.% Cerium-Anatase Titania (1.0 wt.%CeO2-TiO2), and mixed 1.0 wt.% Zirconia-Anatase Titania (1.0 wt.%ZrO2-TiO2) nano powders were synthesized by co-precipitation method and characterized using X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) surface area analysis, UV-Vis diffuse reflectance spect...

Anatase TiO(2) nanosheets-based hierarchical spheres with over 90% {001} facets synthesized via a diethylene glycol-solvothermal route were used as photoanodes of dye-sensitized solar cells, which generated an energy conversion efficiency of 7.51%.

The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti a...

Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity st...

The electronic and optical properties of the rare earth metal atom-doped anatase TiO₂ have been investigated systematically via density functional theory calculations. The results show that TiO₂ doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and co...

A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is Ti(1-x)□(x)X(4x)O(2-4x) (X(-) = F(-) or OH(-)). To characterise the complex structural features of the material and the different F environments, we here apply a computational screening procedure. After deriving a polarisable force-field from DFT simulations, we ...

It is well known that clinical bleaching can be achieved with a solution of 30% hydrogen peroxide (H2O2) or H2O2/titanium dioxide (TiO2) combination. This study examined the hypothesis that TiO2 coated with hydroxyapatite (HAp-TiO2) can generate reactive oxygen species (ROS). ROS are generated via photocatalysis using electron spin resonance (ESR). The bleaching properties of HAp-TiO2 in the pr...

Textural evolution in sol-gel derived nanostructured unsupported titania membranes has been studied using differential scanning calorimetry (DSC), differential thermal analysis (DTA), thermal gravimetry (TG), X-ray diffraction (XRD) and N, adsorption. The anatase-to-rutile phase transformation kinetics were studied using the Avrami model. The precursor gel had a surface area of ca. 165 m2 g-', ...