High-Pressure Study of Anatase TiO2

The structural origin of the unusual compression behaviors in nanostructured TiO2: insights from first-principles calculations.

First-principles calculations of anatase structured TiO2 and ZrO2 as well as of TiO2-B were carried up to 20 GPa in order to develop an understanding of the unusual compression and pressure-dependent phase transitions reported for nanocrystalline (nc) pure and Zr-doped anatase and nc TiO2-B. The computations, carried out using two global hybrid density functional-Hartree-Fock formulations and a...

Low-temperature synthesis of high-ordered anatase TiO2 nanotube array films coated with exposed {001} nanofacets

High-ordered anatase TiO2 nanotube array films coated with exposed high-reactive {001} nanofacets were fabricated by a modified hydrothermal method using amorphous anodic TiO2 nanotube arrays (ATONAs) as starting materials. It was found that the reaction between gas phase HF and solid ATONAs played a key role in the transformation process from amorphous to anatase TiO2, and the TiO2 tubular str...

Highly Porous Nanocluster TiO2 Films Deposited using APCVD in an Excess of Water Vapour

This paper describes high porosity titanium dioxide (TiO2) films deposited via atmospheric pressure chemical vapour deposition (APCVD) using tetraisopropyl titanate at deposition temperatures (Tdep) of 250C and 450C in excess water vapour. Films deposited at low Tdep exhibit a very low refractive index (nfilm) and high porosity (), up to 87% of the bulk rutile phase. High-temperature sinteri...

High-pressure polymorphs of anatase TiO2

Theoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles

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...