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
The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
Emiliano Poli,Joshua D. Elliott,Laura E. Ratcliff,Lampros Andrinopoulos,Jacek Dziedzic,Jacek Dziedzic,Nicholas D. M. Hine,Arash A. Mostofi,Chris-Kriton Skylaris,Peter D. Haynes,Gilberto Teobaldi +10 more
TL;DR: A linear-scaling density functional theory study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs) suggests that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging.
Journal ArticleDOI
In-situ fabricated transparent conducting nanofiber-shape polyaniline/coral-like TiO2 thin film: Application in bifacial dye-sensitized solar cells
TL;DR: In this article, a bifacial DSSC based on a transparent Polyaniline (PANI) films as counter electrode (CE) associated with coral-like TiO 2 nanostructured films, which can be used as the photoanode.
Journal ArticleDOI
Controlling Cu Migration on Resistive Switching, Artificial Synapse, and Glucose/Saliva Detection by Using an Optimized AlO x Interfacial Layer in a-CO x -Based Conductive Bridge Random Access Memory.
Sreekanth Ginnaram,Jiantai Timothy Qiu,Jiantai Timothy Qiu,Siddheswar Maikap,Siddheswar Maikap +4 more
TL;DR: This CBRAM device is beneficial for future artificial intelligence application and effects on resistive switching performance, artificial synapse, and human saliva detection in an amorphous-oxygenated-carbon (a-COx)-based CBRAM platform have been investigated for the first time.
Journal ArticleDOI
Structures and magneto optical property of diamagnetic TiO 2 -TeO 2 -PbO-B 2 O 3 glass
TL;DR: In this article, a home-made optical bench was used to synthesize and characterize glass forming, structure, spectra and Faraday rotation using a doped TiO 2 glass.
Journal ArticleDOI
Ferrite@TiO2-nanocomposites as Z-scheme photocatalysts for CO2 conversion: Insight into the correlation of the Co-Zn metal composition and the catalytic activity
Radu-George Ciocarlan,Nick Hoeven,Erdem Irtem,Virginia Van Acker,Virginia Van Acker,Myrjam Mertens,Elena M. Seftel,Tom Breugelmans,Pegie Cool +8 more
TL;DR: In this paper, the photocatalytic conversion of CO2 in the gas phase involving Z-scheme mechanism was studied in the presence of CoxZn1-xFe2O4@TiO2 nanocomposites.
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