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
Heterojunction synergies in titania-supported gold photocatalysts: implications for solar hydrogen production.
TL;DR: The results isolate the origin of high photocatalytic H2 production rates seen in Au/P25 TiO2 systems using EPR spectroscopy and provide direct evidence that electrons excited across the rutile band gap move to anatase lattice traps through interfacial surface sites, which increases charge carrier availability for photoreactions.
Journal ArticleDOI
Chemically selective alternatives to photoferroelectrics for polarization-enhanced photocatalysis : the untapped potential of hybrid inorganic nanotubes
Joshua D. Elliott,Emiliano Poli,Ivan Scivetti,Laura E. Ratcliff,Lampros Andrinopoulos,Jacek Dziedzic,Nicholas D. M. Hine,Arash A. Mostofi,Chris-Kriton Skylaris,Peter D. Haynes,Gilberto Teobaldi +10 more
TL;DR: Linear‐scaling density functional theory simulation of methylated imogolite nanotubes elucidates the interplay between wall‐polarization, bands separation, charge‐transfer excitation, and tunable electrostatics inside and outside the NT‐cavity to suggest integration of polarization‐enhanced selective photocatalysis and chemical separation into one overall dipole‐free material should be possible.
Journal ArticleDOI
High-throughput HSE study on the doping effect in anatase TiO2.
Jiahua Liu,Mouyi Weng,Sibai Li,Xin Chen,Jianhang Cen,Jianshu Jie,Weiji Xiao,Jiaxin Zheng,Feng Pan +8 more
TL;DR: For transition metal-doped TiO2 systems, the electron spin state analysis of dopants and the doping level investigation reveal that a relatively high spin structure tends to be formed in Cr, Mn, Fe, Zn, Mo, Tc, Ru and Cd-doping TiO 2, andThe doping levels of 4d-orbital transition metals are generally higher than those of 3d- Orbital transition metals.
Journal ArticleDOI
Preparation of g-C3N4/TiO2 by template method and its photocatalytic performance
Wu Zhengjie,Youhai Zhao,Lijie Mi,Yongxiang Guo,Haiwang Wang,Liu Kefan,Ke Zhang,B. Wang,B. Wang +8 more
TL;DR: In this article, a method for preparing TiO2 supported on g-C3N4 by freeze-drying was proposed using NaCl as template as well as TiO 2 dispersion and melamine as raw materials.
Journal ArticleDOI
Influence of reduced graphene oxide on the synergism between rutile and anatase TiO2 particles in photocatalytic degradation of formic acid
TL;DR: In this article, the photocatalytic activity of anatase and rutile was investigated in the photodegradation of formic acid as a model reaction under UV/A light irradiation.
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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