Band alignment of rutile and anatase TiO₂.

  title={Band alignment of rutile and anatase TiO₂.},
  author={David O. Scanlon and Charles William Dunnill and John S. Buckeridge and Stephen A. Shevlin and Andrew J. Logsdail and Scott M. Woodley and C. Richard A. Catlow and Michael J. Powell and Robert G. Palgrave and Ivan P. Parkin and Graeme W. Watson and Thomas W. Keal and Paul Sherwood and Aron Walsh and Alexey A. Sokol},
  journal={Nature materials},
  volume={12 9},
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 1972 launched four decades of intensive research into the underlying chemical and physical processes involved. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase and rutile outperform the individual polymorphs has remained elusive. One long-standing controversy is the… 
Band Alignment and Controllable Electron Migration between Rutile and Anatase TiO2
A quantitative criterion capable of predicting the migration direction under various conditions including particle size and surface chemical reactions is proposed, the predictions have been verified experimentally in several typical cases and give a great potential in designing more effective titania photocatalysts.
Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption
The synergic effect of mixing rutile (R) and anatase (A) crystals in photocatalysis is often attributed to a staggered alignment of the band structures, but it is widely disputed whether the
Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂.
The defects introduced during the preparation and post-treatment processes of materials are probably the answer to the open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.
Origin of high photocatalytic properties in the mixed-phase TiO2: a first-principles theoretical study.
The good match of band energies to reaction requirements, large driving force for the charge immigration across the interface, and the difference of electrostatic potentials around the interface successfully explain the high photocatalytic activity achieved by the mixed-phase TiO2.
Influence of energy band alignment in mixed crystalline TiO2 nanotube arrays: good for photocatalysis, bad for electron transfer
Despite the wide application ranges of TiO2, the precise explanation of the charge transport dynamic through a mixed crystal phase of this semiconductor has remained elusive. Here, in this research,
Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2.
Time-domain ab initio calculations are performed to study the exited state dynamics in mixed phase TiO2 and to investigate the impact of an oxygen vacancy on the dynamics, showing good agreement with experiments.
Molecular-level understanding of the photocatalytic activity difference between anatase and rutile nanoparticles.
The ability of anatase to generate mobile (·)OH is proposed as a previously unrecognized key factor that explains the common observations that anatase has higher activity than rutile for many photooxidative reactions.
Explaining the Enhanced Photoelectrochemical Behavior of Highly Ordered TiO2 Nanotube Arrays: Anatase/Rutile Phase Junction
The effect of calcination temperature on the photoelectrochemical properties of TiO2 nanotube arrays (TNTAs) has been investigated in many studies. Most work focused on improving the
Photocatalytic Evidence of the Rutile‐to‐Anatase Electron Transfer in Titania
Layered anatase‐rutile titania thin‐films were synthesized via atmospheric‐pressure chemical vapor deposition and characterized using X‐ray diffraction, Raman spectroscopy and electron microscopy.


Explaining the Enhanced Photocatalytic Activity of Degussa P25 Mixed-Phase TiO2 Using EPR
Charge separation characteristics of a high-activity, mixed-phase titania photocatalyst (Degussa P25) are probed by EPR spectroscopy. While previous proposals consider rutile as a passive electron
Single crystals of TiO2 anatase containing 0.22% of Al and traces of V, Zr, Nb, and La were grown by chemical transport reactions employing TeCl4 as the transporting agent. Electrodes having the
Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems
Calculations by the HSE06 functional for rutile and anatase crystals reproduce the observed width of the valence and conduction bands, as well as of the gap. From the band structures the branching
Anatase TiO2 single crystals with a large percentage of reactive facets
This work synthesized uniform anatase TiO2 single crystals with a high percentage (47 per cent) of {001} facets using hydrofluoric acid as a morphology controlling agent and demonstrates that for fluorine-terminated surfaces this relative stability is reversed.
Measurement of wurtzite ZnO/rutile TiO2 heterojunction band offsets by x-ray photoelectron spectroscopy
The valence-band offset of the wurtzite ZnO/rutile TiO2 heterojunction was directly determined by x-ray photoelectron spectroscopy. The wurtzite ZnO (0001) layer was grown on commercial rutile (101)
Recombination pathways in the Degussa P25 formulation of TiO2: surface versus lattice mechanisms.
It is experimentally shown that upon band-gap illumination holes appear at the surface and preferentially recombine with electrons in surface trapping sites, which indicates that in mixed-phase TiO2, such as Degussa P25, a random flight mechanism of recombination predominates.
Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
A chemically modified n-type TiO2 is synthesized by controlled combustion of Ti metal in a natural gas flame and performs water splitting with a total conversion efficiency of 11% and a maximum photoconversion efficiency of 8.35% when illuminated at 40 milliwatts per square centimeter.