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
More filters
Journal ArticleDOI
Electrochemical Characterization of TiO2 Blocking Layers for Dye-Sensitized Solar Cells
TL;DR: In this paper, two types of pinholes in the blocking layers are classified, and their effective area is quantified, and frequency-independent Mott-Schottky plots are fitted from electrochemical impedance spectroscopy.
Journal ArticleDOI
A Practical Guide to the Design of Molecular Crystals
TL;DR: A tutorial review aimed at both the novice and the seasoned solid-state chemist provides a succinct overview of key findings that have, over the last half century, advanced our ability to make molecular crystals with targeted structures and desired properties.
Journal ArticleDOI
Solar Hydrogen Production by Plasmonic Au-TiO2 Catalysts: Impact of Synthesis Protocol and TiO2 Phase on Charge Transfer Efficiency and H2 Evolution Rates
Jacqueline B. Priebe,Jörg Radnik,Alastair J. J. Lennox,Marga Martina Pohl,Michael Karnahl,Dirk Hollmann,Kathleen Grabow,Ursula Bentrup,Henrik Junge,Matthias Beller,Angelika Brückner +10 more
TL;DR: In this paper, a combination of spectroscopic in situ techniques (EPR, XANES, and UV-vis spectroscopy) was used to investigate the formation of plasmonic Au particles from precursor species, and the charge-carrier separation and stabilization under photocatalytic conditions was explored in relation to H2 evolution rates.
Journal ArticleDOI
Photoelectron Spectroscopy Study of Stoichiometric and Reduced Anatase TiO2(101) Surfaces: The Effect of Subsurface Defects on Water Adsorption at Near-Ambient Pressures
TL;DR: In this paper, the authors demonstrate the labile nature of the anatase TiO2(101) surface after argon cluster ion sputtering and the propensity of oxygen vacancies to migrate subsurface at room temperature.
Journal ArticleDOI
Band gap and work function tailoring of SnO2 for improved transparent conducting ability in photovoltaics
Alex M. Ganose,David O. Scanlon +1 more
TL;DR: In this article, the authors show using density functional theory that incorporation of Pb into SnO2 reduces the band gap through lowering of the conduction band minimum, thereby increasing the electron affinity.
References
More filters
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.
Related Papers (5)
Electrochemical Photolysis of Water at a Semiconductor Electrode
Akira Fujishima,Kenichi Honda +1 more
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
Xiaobo Chen,Samuel S. Mao +1 more