Self-consistent tight binding molecular dynamics studies of TiO2 anatase and rutile nanoclusters in dissociable water are reported. It is found that the structure of the particle expands as a result of interaction between the particle’s surface and water. Water molecules dissociate at the nanoparticle surface during simulation. ! 2007 Elsevier B.V. All rights reserved.

Through the addition of a solid-state precursor, a large-scale, transparent, and free-standing film of 1-D rutile/anatase TiO2 nanorod arrays can be fabricated by dynamically changing the acidity and concentrations of titanium and chloride ions, and creating anatase growth-friendly conditions.

The preparation of nano-sized TiO2 by titanium tetraisopropoxide (Ti(OiPr)4) via sol-gelmethod using acid as a catalyst is investigated and the optimized conditions concerning theproportional amount of acid, water, alcohol is established by XRD and SEM. The effect ofcalcination temperature on phase transformation of TiO2 (rutile, anatase and brookite) wasdetermined by XRD. The smallest grain si...

We use first-principles density-functional theory to investigate the softening of polar phonon modes in rutile TiO2 under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with polarization along (110) for experimentally accessible strain values. The resulting polarization, estimated from the Born effective charges, even exceeds the bulk ...

Detailed EPR investigations on as-grown and annealed TiO2 nanoparticles in the anatase and rutile phases were carried out at X-band (9.6 GHz) at 77, 120-300 K and at 236 GHz at 292 K. The analysis of EPR data for as-grown and annealed anatase and rutile samples revealed the presence of several paramagnetic centers: Ti3+, O-, adsorbed oxygen (O2-) and oxygen vacancies. On the other hand, in as-g...

We report on the electronic structure rutile TiO2(110) surfaces following the exposure to methanol. Two-photon photoemission (2PP) spectra reveal a strong resonance at 2.2–2.4 eV above Fermi level, which gains maximum intensity at 1 ML coverage of methanol. From the coverage, temperature and emission angle dependence of the methanol induced spectral features and similarities to a related state ...

RÉSUMÉ. Des nanotubes de dioxyde de titane (TiO2) ont été fabriqués par anodisation d’une feuille de titane dans une solution d’acide fluorhydrique et ensuite recuits à différentes températures entre 300°C et 600°C. Nous avons cherché dans ce travail la corrélation entre la structure cristalline des nanotubes de TiO2 et leur capacité à photodégrader une solution d’acide orange 7. La couche de n...

Diatomite, a porous non-metal mineral, was used as support to prepare TiO2/diatomite composites by a modified sol-gel method. The as-prepared composites were calcined at temperatures ranging from 450 to 950 °C. The characterization tests included X-ray powder diffraction (XRD), scanning electron microscopy (SEM) with an energy-dispersive X-ray spectrometer (EDS), high-resolution transmission el...

A microwave-assisted sol-gel method was used to synthesize (N, Fe)-codoped activated carbon (AC)/TiO2 photocatalyst for enhanced optical absorption in the visible light region. The prepared samples were characterized via X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, Brunauer-Emmett-Teller analysis, ultraviolet-visible...

in this investigation, ag@tio2 nanocomposite was prepared by deposition of silver nanoclusters onto commercial tio2 nanoparticles (known as p25 tio2) via photodeposition technique as clean and simple photochemical route. the synthesized ag@tio2 nanocomposite was utilized in the fabrication of dye-sensitized solar cell (dssc) chiefly because, compared to pure tio2, the electron affinity of ag@ti...