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...

As an environmentally-green technology, thermal catalytic oxidation of octachloronaphthalene (CN-75) over anatase TiO2 nanomaterials was investigated at 300 °C. A wide range of oxidation intermediates, which were investigated using various techniques, could be of three types: naphthalene-ring, single-benzene-ring, and completely ring-opened products. Reactive oxygen species on anatase TiO2 surf...

Submitted for the MAR06 Meeting of The American Physical Society Structure and energetics of step edges on anatase TiO2(101) XUEQING GONG, Princeton University, ANNABELLA SELLONI, Princeton University, MATTHIAS BATZILL, Tulane University, ULRIKE DIEBOLD, Tulane University, PRINCETON UNIVERSITY COLLABORATION, TULANE UNIVERSITY COLLABORATION — Defects, such as step edges, are of paramount importa...

Mesoporous anatase (TiO2) beads are superior electrode materials for high performance dye‐sensitized solar cells, producing greater than 10% solar to electric power conversion efficiency. Efficient solvothermal synthesis routes for mesoporous anatase beads may be developed by better understanding the reaction mechanism and kinetics. In this study, a series of in situ and time resolved X‐ray dif...

Clean-up of wastewaters with coexisting heavy metals and organic contaminants is a huge issue worldwide. In this study, a novel anatase/titanate nanosheet composite material (labeled as TNS) synthesized through a one-step hydrothermal reaction was demonstrated to achieve the goal of simultaneous removal of Cr(VI) and 4-cholophenol (4-CP) from water. TEM and XRD analyses indicated the TNS was a ...

Dentistry and orthopedics are undergoing a revolution in order to provide more reliable, comfortable and long-lasting implants to patients. Titanium (Ti) and titanium alloys have been used in dental implants and total hip arthroplasty due to their excellent biocompatibility. However, Ti-based implants in human body suffer surface degradation (corrosion and wear) resulting in the release of meta...

Titania (anatase) and Ag-doped titania (anatase) coatings were prepared on glass microscope slides by a sol–gel dip-coating method. The resultant coatings were characterised by X-ray diffraction, X-ray absorption near edge structure (XANES), Raman, scanning electron microscopy (SEM), wavelength dispersive X-ray (WDX) analysis, X-ray photoelectron spectroscopy (XPS) and UV-vis techniques and sho...

Safe and effective methods for oral bacterial disinfection have been desired, since bacteria cause many infectious diseases such as dental caries, periodontal disease, and endodontic infections. Singlet oxygen ((1)O(2)) is attractive, because it is toxic to prokaryotic cells, but not to eukaryotic cells. We selected irradiation of titanium dioxide (TiO(2)) as a source of (1)O(2), because it has...

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...

Catalytic and photocatalytic reactions of (2-chloroethyl) phenyl sulfide (2-CEPS), a mimic of bis (2-chloroethyl)  sulfide (i.e. Sulfur mustard) were studied on the surfaces of titanium oxide. TiO2 nanoparticles (anatase, rutile and mixture of 80% anatase/20% rutile) along with bulk TiO2 were tested as reactive sorbents for reaction of 2-CEPS at room temperature (25±0.5°C). Reactions were monit...