Computational studies of Ag5 atomic quantum clusters deposited on anatase and rutile TiO2 surfaces

Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces

We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimer...

Band alignment of rutile and anatase TiO2

The most widely used oxide for photocatalytic applications owing to its low cost and high activity is TiO2. The discovery of the photolysis of water on the surface of TiO2 in 19721 launched four decades of intensive research into the underlying chemical and physical processes involved2–5. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase ...

Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles

Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

Why is anatase a better photocatalyst than rutile? - Model studies on epitaxial TiO2 films

The prototypical photocatalyst TiO2 exists in different polymorphs, the most common forms are the anatase- and rutile-crystal structures. Generally, anatase is more active than rutile, but no consensus exists to explain this difference. Here we demonstrate that it is the bulk transport of excitons to the surface that contributes to the difference. Utilizing high -quality epitaxial TiO2 films of...