Structural, vibrational and electronic properties of SnMBO (M = Al, Ga): a predictive hybrid DFT study.

We propose two new members of the mullite-type family, SnAlBO and SnGaBO, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO (M  =  Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized.

Inverse Opal Photonic Crystals as a Strategy to Improve Photocatalysis: Underexplored Questions.

The structuring of materials in the form of photonic crystals for photocatalytic applications is a quite new strategy aiming to enhance the performance of the photocatalysts at wavelength ranges where their absorption is poor. It is of particular interest to successfully manufacture an efficient photocatalytic system that could make use of solar light. Thus, the key of the strategy is the "slow photon effect", occurring at the edges of a forbidden band for photons.

Kinetic and mechanistic investigations of multielectron transfer reactions induced by stored electrons in TiO2 nanoparticles: a stopped flow study.

The kinetics and the mechanism of various multielectron transfer reactions initiated by stored electrons in TiO(2) nanoparticles have been investigated employing the stopped flow technique. Moreover, the optical properties of the stored electrons in the TiO(2) nanoparticles have been studied in detail following the UV (A) photolysis of deaerated aqueous suspensions of TiO(2) nanoparticles in the presence of methanol. The reduction of common electron acceptors that are often present in photocatalytic systems such as O(2), H(2)O(2), and NO(3)(-) has been investigated.

Opals: status and prospects.

The beauty of opals results from a densely packed, highly ordered arrangement of silica spheres with a diameter of several hundred nanometers. Such ordered nanostructures are typical examples of materials called photonic crystals, which can be formed by known microstructuring methods and by self-assembly. Opals represent a self-assembly approach to these structured media; such an approach can lead to novel materials for photonics, photocatalysis, and other areas.

Adsorption of oxalate on anatase (100) and rutile (110) surfaces in aqueous systems: experimental results vs. theoretical predictions.

A combined experimental and theoretical study of the adsorption of oxalic acid from the aqueous phase at the surface of anatase nanoparticles has been performed. The interfaces were investigated by ATR-FTIR measurements and quantum-chemical calculations using the semiempirical method MSINDO. The vibration spectra of the most stable surface complexes have been calculated and used for the interpretation of experimental results.

Adsorption of oxalate on rutile particles in aqueous solutions: a spectroscopic, electron-microscopic and theoretical study.

The adsorption of oxalic acid from the aqueous phase at the surface of rutile nanoparticles has been investigated by attenuated total-reflection Fourier-transformed infrared (ATR-FTIR) measurements. A combination of high resolution transmission electron microscopy (HRTEM) and Wulff-type construction was used to elucidate the typical morphology of the nanocrystals. It is estimated that (110)-type facets present more than 85% of the exposed surface in the powder.

The adsorption and photodegradation of oxalic acid at the TiO2 surface.

ATR-FTIR measurements in combination with quantum chemical calculations were performed to study chemical reactions taking place at the surface of a thin TiO2 layer immersed in an aqueous oxalic acid solution under UV(A) illumination. It was found that the adsorption of oxalic acid on TiO2 in the dark can be explained in terms of two surface complexes for the anatase phase. Under UV(A) illumination, one of the adsorbed species on the anatase phase preferably undergoes photo-degradation and at the same time more molecules of oxalic acid are adsorbed at the TiO2 surface which is thus enriched in the second complexation mode.

ATR-FTIR measurements and quantum chemical calculations concerning the adsorption and photoreaction of oxalic acid on TiO2.

The adsorption and photoreaction of oxalic acid on the surface of anatase and rutile TiO2 nanoparticles have been studied using a combined experimental and theoretical approach. In the dark, the experimental adsorption reaches an equilibrium state that can be described as a mixture of adsorbed water and oxalic acid molecules, with the latter forming two different surface complexes on anatase and one on rutile particles. When the system is subsequently illuminated with UV(A) light, the surface becomes enriched with absorbed oxalic acid, which replaces photo-desorbed water molecules, and one of the adsorbed oxalic acid structures on anatase is favoured over the other.