we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

The interaction strength of Au nanoparticles with pristine and nitrogen doped TiO2 nanowire surfaces was analysed using density functional theory and their significance in enhancing the solar driven photoelectrocatalytic properties was elucidated. In this article, we prepared 4-dimethylaminopyridine capped Au nanoparticle decorated TiO2 nanowire systems. The density functional theory calculatio...

A new strategy for enhancing the efficiency of TiO2 dye-sensitized solar cells (DSSCs) by doping foreign ion into TiO2 lattice via sol-gel process is reported. DSSCs are based on a semiconductor (i.e., TiO2), formed between a photo-sensitized anode and an electrolyte. In order to reach high conversion efficiency, it is important to increase the electron injection and optical absorption. One pro...

by means of first principles calculations we show that both rutile and anatase phases of bulk tio2 doped by s, se or pb can display substantial decreasing in the band gap (up to 50%), while doping by zr does not sizably affect the band-gap value. moreover, the absorption edge is shifted (up to 1 ev) to the lower energy range in the case of tio2 doped by s or pb that opens a way to enhancing of ...

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

Hydrophilic Cu-TiO2 thin films with a gradient in the Cu concentration were prepared on glass by layer-by-layer dip-coating from TiO2 precursors. The effects of the Cu doping on the structure and properties of TiO2 self-cleaning thin films are discussed. The Cu gradient markedly affects the hydrophilicity of the films, with the water contact angle significantly reduced compared with those of th...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...

We report a non-trivial facile chemical approach using ionic liquid ([bmim][Cl]) as a porogen for the synthesis of (001) faceted TiO2 nanocrystals having mesoscopic void space. This faceted TiO2 nanomaterial has been doped with Pt nanoclusters through chemical impregnation. The resulting Pt-doped TiO2 nanomaterials are thoroughly characterized by powder X-ray diffraction (PXRD), Raman spectrosc...

In this paper, MgB2 bulks were prepared with doped TiO2 nanoparticles surface-modified by 5-10% SiO2. Quantitative X-ray diffraction (XRD) analysis was performed to obtain the weight fraction of impurities using the Rietveld method. The effects of addition of TiO2/SiO2 nanoparticles on the critical temperature (Tc), the upper critical field (Hc2), and the irreversibility field (Hirr) as a funct...