Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

in the current study, pure tio2 and cr-doped tio2 (cr@tio2) nanoparticles were synthesized via sol-gel method and the resulting materials were applied to prepare the porous tio2 electrodes for dye-sensitized solar cells (dsscs). it is hypothesized that the advantages of the doping of the metal ions into tio2 lattice are the temporary rapping of the photogenerated electron-hole (charge carriers)...

Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...

We have performed a density functional theory investigation on the structural and electronic properties of pristine and Nitrogen-doped TiO2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. We have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

Nitrogen-doped TiO2 (N-TiO2) nanoparticles were prepared by calcining the anatase TiO2 nanoparticles under ammonia atmosphere. The N-TiO2 showed higher absorbance in the visible region than the pure TiO2. The cytotoxicity and visible-light-induced phototoxicity of the pure- and N-TiO2 were examined for three types of cancer cell lines. No significant cytotoxicity was detected. However, the visi...

Background: A simple hydrothermal process was applied to synthesize the doped TiO2 particles with different concentrations as well as different metal ions (Mn, Ce and La). Methods: The synthesis of Mn-doped-TiO2 nanoparticles was done by using a hydrothermal method from hydrolysis of titanium tetrachloride in aqueous solution. The photocatalytic activities were checked by studying the degradati...

The killing effect of nitrogen-doped titanium dioxide (N-TiO2) nanoparticles on human cervical carcinoma (HeLa) cells by visible light photodynamic therapy (PDT) was higher than that of TiO2 nanoparticles. To study the mechanism of the killing effect, the reactive oxygen species produced by the visible-light-activated N-TiO2 and pure-TiO2 were evaluated and compared. The changes of the cellular...

Detection of H2O2 is important for the applications in environmental protection, pharmaceutical industries, food production, and clinical control. Current colorimetric assay of H2O2 based on enzyme or nanomaterials always needs TMB or other peroxidase substrate as coloration species. Furthermore, the corresponding response time including incubation process is in order of minute. In this study, ...