Dye-sensitized nanocrystalline rutile TiO2 solar cells were prepared, and the influence of Li and 1,2-dimethyl3-hexyl imidazolium ions in the electrolyte on the photovoltaic properties was compared. The electrolyte containing Li ions produced a lower open-circuit photovoltage than the electrolyte with 1,2-dimethyl-3-hexyl imidazolium ions, suggesting that the adsorption of Li ions to the rutile...

The mechanism of lithium insertion that occurs in an iron oxyfluoride sample with a hexagonal-tungsten-bronze (HTB)-type structure was investigated by the pair distribution function. This study reveals that upon lithiation, the HTB framework collapses to yield disordered rutile and rock salt phases followed by a conversion reaction of the fluoride phase toward lithium fluoride and nanometer-siz...

In this paper, we report on our results concerning the interaction of water with titanium dioxide in its rutile modification. The (110) surface is modelled by an embedded Ti9O18Mg7(14+) cluster. We present up to five-dimensional potential energy surfaces for the water molecule on this surface and include the dissociation of one hydrogen atom. The electronic ground state as well as one electroni...

Crystal Surfaces Crystallographic orientation, and therefore the arrangement coordination number of surface atoms, defines energy wettability, subsequently controlling cellular response to blood-contacting biomaterials. Depending on crystallographic orientation TiO2 (rutile) surfaces, fibrinogen adsorbs typically in a trinodular and/or globular conformation, determining platelet adhesion activa...

In this work we combined computational density functional theory with experimental infrared spectroscopy to determine the adsorbate structure of NO and its reaction products N(2)O(2), N(2)O, and NO(2) on rutile TiO(2). These reactions are important for the photo-catalytic reduction of NO in exhaust gas, but yet little is known about the mechanisms or the intermediates involved. The combination ...

Photocatalytic H2 production over TiO2 has attracted tremendous attention and achieved great progress, but the active hydrogen species is still unknown. Employing a rutile TiO2(110) surface as a model catalyst we report here for the first time the direct observation of photocatalytic H2 production under ultrahigh vacuum conditions during UV-light irradiation at 115 K and the identification of n...

Nanosized anatase (< or = 10 nm), rutile (< or = 10 nm), and brookite (approximately 70 nm) titania particles have been successfully synthesized via sonication and hydrothermal methods. Gold was deposited with high dispersion onto the surfaces of anatase, rutile, brookite, and commercial titania (P25) supports through a deposition-precipitation (D-P) process. All catalysts were exposed to an id...

The objective of this work is to utilize a low-grade synthetic rutile to produce high-grade titania nanoparticles. Due to the nature of the precursor, the hydrothermal method needs modification in order to accommodate the precursors and chemical reagents. The product will be characterized with the XRD (crystallite size and crystallinity), EDXRF (chemical composition), SEM (Morphology), N2 adsor...

The rutile/corundum structural transformation which is based on crystallographic shear is discussed in terms of a one-dimensional disorder model. The transformation process is described by a simple model based on the structural relationship between the rutile-type and corundum-type phases. The model is able to handle randomly spaced crystallographic shear planes, the so-called Wadsley defects, ...

Under ambient conditions, almost all metals are coated by an oxide. These coatings, the result of a chemical reaction, are not passive. Many of them bind, activate and modify adsorbed molecules, processes that are exploited, for example, in heterogeneous catalysis and photochemistry. Here we report an effect of general importance that governs the bonding, structure formation and dissociation of...