Oxygen vacancies on TiO2 (110) from first principles calculations

Interplay between Steps and Oxygen Vacancies on Curved TiO2(110).

A vicinal rutile TiO2(110) crystal with a smooth variation of atomic steps parallel to the [1-10] direction was analyzed locally with STM and ARPES. The step edge morphology changes across the samples, from [1-11] zigzag faceting to straight [1-10] steps. A step-bunching phase is attributed to an optimal (110) terrace width, where all bridge-bonded O atom vacancies (Obr vacs) vanish. The [1-10]...

The Adsorption of H2O on TiO2 and SnO2 (110) Studied by First-Principles Calculations

First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H2O adsorption on the (110) surface of TiO2 and SnO2. Full relaxation of all atomic positions is performed on slab systems with periodic boundary conditions, and the cases of full and half coverage are studied. Both molecular and dissociative (H2O → OH ...

Band structure engineering of TiO2 from first-principles calculations

Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110).

Through an interplay between scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we show that bridging oxygen vacancies are the active nucleation sites for Au clusters on the rutile TiO2(110) surface. We find that a direct correlation exists between a decrease in density of vacancies and the amount of Au deposited. From the DFT calculations we find that the oxy...

Different doping from apical and planar oxygen vacancies in Ba2CuO4−δ and La2CuO4−δ: First-principles band structure calculations

First-principles band structure calculations for large supercells of Ba2CuO4−δ and La2CuO4−δ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron do...