We present hybrid DFT calculations for large TiO2 cluster models in the gas phase and in solution. Two clusters are investigated, one derived from the anatase bulk structure and the second from rutile. The surfaces are passivated with hydroxyl and water ligands, and continuum solvation is used to model bulk solvent in a subset of calculations. The geometrically optimized bonding patterns, struc...

We carried out a systematic study on the effect of nanocrystalline TiO2 paste formulations and temperature treatment on the performance of dye solar cells (DSCs) over a large temperature range, to provide useful information for the fabrication of both plastic and metal flexible devices. We compared conventional screen-printable and binder-free TiO2 pastes with a new formulation which includes h...

Overall photocatalytic water splitting is one of the most sought after processes for sustainable solar-to-chemical energy conversion. The efficiency of this process strongly depends on charge carrier recombination and interaction with surface adsorbates at different time scales. Here, we investigated how hydration of TiO2 P25 affects dynamics of photogenerated electrons at the millisecond to mi...

The present work focuses on development and investigation of new functional hybrid nanomaterials based on titania nanoparticles and cellulose, possessing an important set of practical properties. The study includes two parts: first, nanocrystalline TiO2 hydrosols produced by low-temperature sol-gel synthesis were successfully applied for cotton fabric modification. Comprehensive characterizatio...

We use "soft" surface science approach to prepare the samples, that permit the investigation of the metal/molecule interface by transient absorption spectroscopy. The overall structure of the sample consists of a mesoporous nanostructured metal oxide film, that acts as a host for the adsorbate-covered metal nanoparticles (see Fig. S1). The three dimensional nanostructured samples were prepared ...

The effects of anchoring groups on electron injection from adsorbate to nanocrystalline thin films were investigated by comparing injection kinetics through carboxylate versus phosphonate groups to TiO2 and SnO2. In the first pair of molecules, Re(LA)(CO)3Cl (ReC1A) and Re(Lp)(CO)3Cl (ReC1P), [LA=2,2'-bipyridine-4,4'-bis-CH2-COOH, Lp=2,2'-bipyridine-4,4'-bis-CH2-PO3H2], the anchoring groups wer...

Photocurrent was observed upon monochromatic illumination of an ITO electrode coated with a TiO2 nanocrystalline mesoporous membrane with carotenoid 8′-apo-b-caroten-8′-oic acid (ACOA) deposited as a sensitizer (illuminated area 0.25 cm2) and immersed in an aqueous 10 mM hydroquinone (H2Q), 0.1 M NaH2PO4 solution (pH = 7.4) purged with argon, using a platinum flag counter electrode (area 3.3 cm...

We employed ab initio evolutionary algorithm USPEX to speed up the discovery of a novel oxynitride in the binary system of GaN-TiO2 using high-pressure synthesis. A 1:2 mixture of GaN and nanocrystalline TiO2 (anatase) was reacted under 1 GPa of pressure and at 1200 ◦C in a piston cylinder apparatus to produce a mixture of TiO2 (rutile) and an unknown phase. From the initial analysis of high re...