Journal ArticleDOI
Band alignment of rutile and anatase TiO2
David O. Scanlon,Charles W. Dunnill,John Buckeridge,Stephen A. Shevlin,Andrew J. Logsdail,Scott M. Woodley,C. Richard A. Catlow,Michael Powell,Robert G. Palgrave,Ivan P. Parkin,Graeme W. Watson,Thomas W. Keal,Paul Sherwood,Aron Walsh,Alexey A. Sokol +14 more
TLDR
It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function.Abstract:
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, 3, 4, 5. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase and rutile outperform the individual polymorphs has remained elusive6. One long-standing controversy is the energetic alignment of the band edges of the rutile and anatase polymorphs of TiO2 (ref. 7). We demonstrate, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function. Our results help to explain the robust separation of photoexcited charge carriers between the two phases and highlight a route to improved photocatalysts.read more
Citations
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Journal ArticleDOI
Electroluminescence from silicon-based light-emitting devices with erbium-doped TiO2 films annealed at different temperatures
TL;DR: Yang et al. as discussed by the authors investigated the electroluminescence (EL) from two LEDs with the TiO2:Er films annealed at 650 and 850 °C, respectively.
Journal ArticleDOI
Synthesis of anatase(core)/rutile(shell) nanostructured TiO2 thin films by magnetron sputtering methods for dye-sensitized solar cell applications
Adriano Panepinto,Matthieu Michiels,Michael Dürrschnabel,Leopoldo Molina-Luna,Carla Bittencourt,Pierre-Antoine Cormier,Rony Snyders +6 more
TL;DR: The anatase/rutile core/shell structures are accepted as highly efficient building blocks for TiO2-based catalysts or photoelectrodes used in dye-sensitized solar cells as discussed by the authors.
Book ChapterDOI
Recent Advances in the Application of Mößbauer Spectroscopy in Heterogeneous Catalysis
TL;DR: Mosbauer spectroscopy is a high-resolution spectroscopic technique suitable for investigating solid catalysts that contain nuclei which exhibit the Mosbauer effect, and a series of gamma-resonance techniques are based on this effect as mentioned in this paper.
Journal ArticleDOI
Regulation of the rutile/anatase TiO2 heterophase interface by Ni12P5 to improve photocatalytic hydrogen evolution
TL;DR: In this paper, Ni12P5 nanoparticles were embedded at the interface between anatase (A) and rutile (R) TiO2 by a multi-step preparation method to obtain an A/R composite with a sandwich-like structure.
Journal ArticleDOI
Three-dimensionally ordered macroporous Sn4+-doped TiO2 with anatase–rutile mixed phase via Pt loading by photoreduction method: enhanced photodegradation and hydrogen production performance
TL;DR: In this article, a type of 3D ordered macroporous composite of Sn4+-doped titanium dioxide (Sn-TiO2) was synthesized by the colloidal crystal template technology, and Pt metal particles were successfully supported on the composite by the photoreduction method.
References
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Journal ArticleDOI
Electrochemical Photolysis of Water at a Semiconductor Electrode
Akira Fujishima,Kenichi Honda +1 more
TL;DR: Water photolysis is investigated by exploiting the fact that water is transparent to visible light and cannot be decomposed directly, but only by radiation with wavelengths shorter than 190 nm.
Journal ArticleDOI
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.
Journal Article
Photoelectrochemical cells : Materials for clean energy
TL;DR: In this paper, the authors look into the historical background, and present status and development prospects for photoelectrochemical cells, based on nanocrystalline materials and conducting polymer films.
Journal ArticleDOI
Influence of the exchange screening parameter on the performance of screened hybrid functionals.
TL;DR: This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional and recommends a new version of HSE with the screened parameter omega=0.11 bohr(-1) for further use.
Journal ArticleDOI
Efficient photochemical water splitting by a chemically modified n-TiO2.
TL;DR: 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.
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