adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

To what extent the presence of transition metal ions can affect the optical properties of structurally well-defined, metal-doped polyoxotitanium (POT) cages is a key question in respect to how closely these species model technologically important metal-doped TiO2. This also has direct implications to the potential applications of these organically-soluble inorganic cages as photocatalytic redox...

Uniform and pinhole-free electron-selective TiO2 layers are of utmost importance for efficient perovskite solar cells. Here we used a scalable and low-cost dip-coating method to prepare uniform and ultrathin (5-50 nm) compact TiO2 films on fluorine-doped tin oxide (FTO) glass substrates. The thickness of the film was tuned by changing the TiCl4 precursor concentration. The formed TiO2 follows t...

Photocatalytic degradation of trichloroethylene (TCE) over Pt/Pd-doped TiO2 was conducted to investigate the effect of Pt and Pd on the TCE egradation and on the yields of dichloroacetyl chloride (DCAC) and phosgene. In the presence of Pt and Pd, the degradation of TCE was retarded; specially Pd had a significantly negative effect on TCE degradation, which was ascribed to the intercalation of P...

BACKGROUND PURPOSE Photocatalytic water splitting for hydrogen evolution is a potential way to solve many energy and environmental issues. Developing visible-light-active photocatalysts to efficiently utilize sunlight and finding proper ways to improve photocatalytic activity for H2 evolution have always been hot topics for research. This study attempts to expand the use of sunlight and to enha...

The effects of n-type carrier doping by Li intercalation on magnetism in undoped and Co-doped anatase TiO2 are investigated. We have found that doped n-type carriers in TiO2 are localized mainly at Ti sites near the intercalated Li. With increasing the intercalation, local spins are realized at Ti. In the case of Co-doped TiO2, most of the added n-type carriers fill the Co 3d bands and the rest...

Materials with controllable multifunctional abilities for optical imaging (OI) and magnetic resonant imaging (MRI) that also can be used in photodynamic therapy are very interesting for future applications. Mesoporous TiO2 sub-micrometer particles are doped with gadolinium to improve photoluminescence functionality and spin relaxation for MRI, with the added benefit of enhanced generation of re...

Three dimensionally ordered nitrogen-fluorine (N-F) co-doped TiO2 inverse opals (IOs) were fabricated by templating with polystyrene (PS) colloidal photonic crystals (CPCs) by infiltration. During preparation, the TiO2 precursor was treated with a mixture of nitric acid and trifluoroacetic acid to facilitate N-F co-doping into the TiO2 lattice. Enhanced solar light absorption was observed in th...

Using DFT + U calculations, the crystal structure and electronic properties of nonmetal co-doping with sulfur in anatase TiO2 are systematically investigated. The initial purpose of this work is to improve the photocatalytic performance of S mono-doped TiO2, in which S occupies the lattice Ti site and acts as a recombination center. Among eight nonmetal impurities that occupy the interstitial s...