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
Low-temperature chemical synthesis of rutile and anatase mixed phase TiO2 nanostructures for DSSCs photoanodes
Kailas K. Tehare,Sambhaji S. Bhande,Sandesh U. Mutkule,Florian J. Stadler,Jin-Ping Ao,Rajaram S. Mane,Xinke Liu +6 more
TL;DR: In this article, the effect of Cu-doping on the power conversion efficiency of TiO 2 -based dye-sensitized solar cells is investigated, and the results showed a significant influence of copper salt concentration in tuning the TiO2 properties in terms of structural, morphological, porosity, optical and electrochemical properties.
Journal ArticleDOI
Electronic structure and band alignment at an epitaxial spinel/perovskite heterojunction.
Liang Qiao,Wei Li,Wei Li,Haiyan Xiao,Haiyan Xiao,Harry M. Meyer,Xuelei Liang,N. V. Nguyen,William J. Weber,Michael D. Biegalski +9 more
TL;DR: A combined photoemission and electrical investigation of the electronic structures across a prototypical spinel/perovskite heterojunction shows the epitaxial Co3O4/SrTiO3(001) heterostructure to be a very promising material for high-efficiency luminescence and optoelectronic device applications.
Journal ArticleDOI
Revisit of the band gaps of rutile SnO 2 and TiO 2 : a first-principles study
TL;DR: In this paper, the authors used first-principles calculations with different levels of computational methods and functionals within the density functional theory to investigate the long-standing band gap problem for SnO2.
Journal ArticleDOI
Highly reactive anatase nanorod photocatalysts synthesized by calcination of hydrogen titanate nanotubes: Effect of calcination conditions on photocatalytic performance for aqueous dye degradation and H2 production in alcohol-water mixtures
Wan-Ting Chen,Wan-Ting Chen,Aubrey G. Dosado,Aubrey G. Dosado,Andrew Chan,Andrew Chan,Dongxiao Sun-Waterhouse,Geoffrey I. N. Waterhouse,Geoffrey I. N. Waterhouse +8 more
TL;DR: A series of anatase TiO2 nanorod photocatalysts, denoted as xTiO2(t) where x is the temperature and t is the time, were successfully synthesized by calcination of H2Ti3O7 nanotubes at 500-700°C for 10-240 min this article.
Journal ArticleDOI
Exponentially self-promoted hydrogen evolution by uni-source photo-thermal synergism in concentrating photocatalysis on co-catalyst-free P25 TiO2
TL;DR: In this article, the P25 TiO2 photocatalyst was optimized kinetically and thermodynamically under 36×-sun irradiation (1 ×-sun = 1/kW −m−2), and it exhibited ultrahigh co-catalyst-free H2 evolution rate (235.8μmol−h−1), which is 1212 times of that in the conventional photocatalysis (PC) under 1 × −sun irradiance as the benchmark.
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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