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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High-Surface-Area Sodium Tantalate Nanoparticles with Enhanced Photocatalytic and Electrical Properties Prepared through Polymeric Citrate Precursor Route.
TL;DR: NaTaO3 nanoparticles show efficient photo-induced removal of the methylene blue dye under sunlight, which were confirmed by using liquid chromatography–mass spectroscopy and the dielectric behavior of the as-prepared nanoparticles at different annealing temperatures was explained by the Maxwell–Wagner polarization mechanism.
Journal ArticleDOI
Hierarchical P-doped TiO2 nanotubes array@Ti plate: Towards advanced CO2 photocatalytic reduction catalysts
TL;DR: In this article, a proof-of-concept P-doped TiO 2 nanotube array (P-TiO 2 NT@Ti plate) hierarchical photocatalysts have been obtained via facile electrochemical anodic oxidation and pyrolytic phosphating approaches.
Journal ArticleDOI
Unraveling the Intrinsic Structures that Influence the Transport of Charges in TiO2 Electrodes
TL;DR: In this paper, the intrinsic structural features in TiO2 nanostructures, together with the challenges and perspectives involving these features, are emphatically discussed and shown to have a profound influence on the transport of charges within theTiO2 electrodes and interfacial charge transfer.
Journal ArticleDOI
Hydrophobic flocculation flotation of rutile fines in presence of styryl phosphonic acid
Xiaotao Huang,Wei Xiao,Hongbo Zhao,Pan Cao,Qi-xiu Hu,Wenqing Qin,Yan-sheng Zhang,Guanzhou Qiu,Jun Wang +8 more
TL;DR: In this article, the hydrophobic flocculation flotation of rutile fines in the presence of styryl phosphonic acid (SPA) was investigated by flotation tests, zeta-potential measurement, optical microscope observation, laser-based particle size analysis, adsorption measurements and DLVO theory.
Journal ArticleDOI
Disorder engineering of undoped TiO2 nanotube arrays for highly efficient solar-driven oxygen evolution
Maryam Salari,Seyed Hamed Aboutalebi,Ali Aghassi,Pawel Wagner,Attila J. Mozer,Gordon G. Wallace +5 more
TL;DR: The strategy proposed here can serve as a guideline to overcome the practical limitation in the realization of efficient, non-toxic, chemically stable photoelectrochemical systems with high catalytic activity at neutral pH under visible illumination conditions.
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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