Search results for "Rutile"

Electrochemical Investigation of Lithium Intercalation in MOCVD Derived Nanostructured Anatase/Rutile TiO2

2011

In this paper we report on the lithium reversible storage in titanium dioxide (TiO2) prepared by metal-organic chemical vapor deposition (MOCVD). Electrochemical properties in terms of lithium reversible insertion depend on the deposited microstructure. For thick films deposited on silicon wafer electrochemical activity of the anatase type of TiO2 is registered in the potential range 1.8-2.1 V vs. Li. For thinner films the intercalation reaction takes place in two potential ranges: 1.8-2.1 V vs. Li and below 1.4 V vs. Li. The second electroactivity range is attributed to lithium insertion into rutile. We found that the decrease of the lower potential limit (0.5 V instead of commonly used 1 …

Facile synthesis and characterization of functionalized, monocrystalline rutile TiO2 nanorods.

2006

Functionalized, monocrystalline rutile TiO2 nanorods were prepared from TiCl4 in aqueous solution under acidic conditions in the presence of dopamine, followed by aging and hydrothermal treatment at 150 degrees C. The surface-bound organic ligand controls the morphology as well as the crystallinity and the phase selection of TiO2. The presence of monocrystalline rutile TiO2 was confirmed by X-ray powder diffraction and HRTEM investigations. The as-prepared nanorods are soluble in water at pH3. The surface functionalization was analyzed by IR and 1H NMR, confirming the presence of dopamine on the surface. The surface amine groups can be tailored further with functional molecules such as dyes…

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

2012

Temptative Modeling of Surface Reactivity with Oxidizing-Reducing Mixtures on Rutile TiO2-δ

1989

Rutile bears some unique features in regard to oxygen transfer with the outer atmosphere, at high temperatures. It possesses very high chemical diffusivity. This diffusivity becomes apparent while performing reequilibration experiments in a final atmosphere of pure oxygen. Conversely, the oxidizing-reducing reaction with CO/CO2 mixtures at the rutile surface is always a slow process.

First‐principles modeling of the H color centers in MgF 2 crystals

2012

MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects – interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with exper…

host‐defect luminescence of stishovite

2005

a detailed study of the 4.75 eV luminescence band of stishovite single crystal (SiO2 with rutile structure) is reported. Kinetics of luminescence intensity is studied at durable (tens of minutes) X-ray excitation. The observed behaviour of the band intensity is explained by creation and destruction of luminescence centres depending on temperature both being determined by radiation stimulated diffusion of atomic particles. The luminescence decay is observed to last for minutes after X-ray irradiation while only for ns and hundreds of µs under pulsed e-beam irradiation suggesting a complicated recombination of the created defects. The UV band of stishovite is compared with the 4.9 eV luminesc…

Ab initiosimulations on rutile-based titania nanowires

2012

The rod symmetry groups for monoperiodic (1D) nanostructures have been applied for construction of models for bulk-like TiO2 nanowires (NWs) cut from a rutile-based 3D crystal along the chosen [001] and [110] directions of crystallographic axes. In this study, we have considered nanowires described by both the Ti-atom centered rotation axes as well as the hollow site centered axes passing through the interstitial positions between the Ti and O atoms closest to the axes. The most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display the energetically preferable {110} facets only while the nanowires with quasi-square sections across the [110] axis are formed by the a…

XAFS STUDIES OF OCTAHEDRAL AMORPHOUS OXIDES

1993

The relationships between the structures of octahedral and tetrahedral amorphous oxides, studied by XAFS spectroscopy, are considered. It was found that a-WO3, a-MoO3, a-V2O5 thin films and glasses have strongly distorted, but well defined, oxygen octahedra, which are joined by vertices (a-WO3, a-MoO3) or by vertices and edges (a-V2O5), and form a random network. At the same time, a-IrO2 and a-NiO have less distorted oxygen octahedra, which form the rutile type and rock salt type nanocrystalline structures. The variation of the structure with the change of the metal valence is considered and the possibility of small radius polaron detection by XAFS is discussed.

Relative proportions of rutile and pseudo-brookite phases in the Fe(III)-TiO2 system at elevated temperature

1997

Abstract The Fe(III)-TiO2 system has been studied at T ≥ 1023 K in the range of concentration 2–10 at.% of iron by powder X-ray diffraction, transmission and scanning electron microscopy, and optical microscopy. The relationship between the relative proportions of the TiO2 rutile phase and the pseudo-brookite phase Fe2TiO5, has been investigated in powder samples. Single crystals of pure rutile and rutile doped with 0.5 at.% of iron have been examined to elucidate the microstructures found in the powders. The results suggest that a low degree of solid solubility exists and that doped crystals contain planar faults on 101 planes.

Defects at the TiO2(100) surface probed by resonant photoelectron diffraction.

2006

We report photoelectron diffraction (PED) experiments of weakly sub-stoichiometric TiO 2 (100) rutile surfaces. Apart from standard core-level PED from the Ti-2p3/2 line, we have studied valence band PED from the defect induced Ti-3d states in the insulating band gap. For maximum yield, the latter were resonantly excited at the Ti-2p absorption edge. The PED patterns have been analyzed within the forward scattering approximation as well as by comparison with simulated PED patterns obtained in multiple scattering calculations. The analysis shows that the defect induced Ti-3d charge is mainly located on the second layer Ti atoms. © 2007 Elsevier B.V. All rights reserved.