The rutile TiO2(011) surface exhibits a (2 × 1) reconstruction when prepared by standard techniques in ultrahigh vacuum (UHV). Here we report that a restructuring occurs upon exposing the surface to liquid water at room temperature. The experiment was performed in a dedicated UHV system, equipped for direct and clean transfer of samples between UHV and liquid environment. After exposure to liqu...

in this study, catalyst of rutile titanium dioxide nanoparticles (rtio2-np) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. to evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. the geometric...

Pure nanocrystalline titanium Oxide (TiO2) powder has been synthesized by the sol-gel technique using titanium tetra-isopropoxide as the starting precursor. As-prepared samples were calcined at different temperatures, 400, 600, 800 and 900°C. X-ray diffraction (XRD) analysis was used to find the crystalline structure and changes in the polymorphs with calcination. The as-synthesized TiO2 powder...

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.

The "hard" paraelectrics as a material with a high dielectric constant and low loss at microwave frequencies are considered. The impact of different types of polarization on the dielectric and thermal properties of paraelectric is described. The tetragonal rutile structure is considered and the influence of the oxygen octahedrons TiO6 on the dielectric constant of the paraelectric is establishe...

Impurity doping is a simple and efficient modification method to improve the photocatalytic performance of wide band gap photocatalysts. However, some basic and important issues about the mechanism of impurity doping modification still need to be further confirmed and explained. In the present work, Pr-doped TiO2 with a mono-phase crystal structure was prepared by a sol-gel method. Then, the cr...

In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...

In this study, effect of sliver-doping on the crystal structure, the nanofibrous morphology and the photocatalytic activity of titanium oxide nanofibers have been investigated. Silver-doped TiO2 nanofibers having different silver contents were prepared by calcination of electrospun nanofiber mats consisting of silver nitrate, titanium isopropoxide and poly(vinyl acetate) at 600 C. The results a...

A novel attosecond multilayer mirror was designed at “water-window” wavelengths (from 2.33 nm to 4.36 nm) using a combination of TiO2 and ZnO, because both rutile TiO2 and wurtzite ZnO can be grown epitaxially together on the same c-plane sapphire substrate in spite of the different crystal structures of the molecule hexagonal units of rutile TiO2, wurtzite ZnO and sapphire. The theoretical cal...

TiO2 with tailored anatase/rutile composition has been prepared from the supercritical antisolvent (SAS) precipitation of a range of titanium alkoxides. The calcination of the SAS TiO2 was monitored by in situ powder X-ray diffraction to determine the optimal calcination conditions for the formation of a mixed anatse/rutile phase TiO2. The SAS precipitated material calcined at 450 °C produced a...