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
Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations.
Enrico Berardo,Enrico Berardo,Ferdinand Kaplan,Kiran Bhaskaran-Nair,William A. Shelton,Michiel van Setten,Karol Kowalski,Martijn A. Zwijnenburg +7 more
TL;DR: It is demonstrated that, for bare clusters, all many-body methods predict the same trend with cluster size and a simple microscopic explanation for the observed trends with Cluster size and upon hydroxylation is proposed in terms of the onsite electrostatic potential.
Journal ArticleDOI
Highly efficient photocatalysts by pyrolyzing a Zn–Ti heterometallic metal–organic framework
TL;DR: In this paper, a series of carbon composite materials containing metal oxides (ZnO and/or TiOx) were synthesized by pyrolyzing a Zn-Ti heterometallic metal-organic framework (MOF) as the precursor.
Journal ArticleDOI
Determination of the Flat Band Potential of Nanoparticles in Porous Electrodes by Blocking the Substrate–Electrolyte Contact
Hendrik Naatz,Hendrik Naatz,Ron Hoffmann,Ron Hoffmann,Andreas Hartwig,Andreas Hartwig,Fabio La Mantia,Suman Pokhrel,Suman Pokhrel,Lutz Mädler,Lutz Mädler +10 more
TL;DR: In this paper, the flat band potential of metal oxide nanoparticles in porous nanoparticle electrodes via electrochemical impedance spectroscopy was determined using a liquid diacrylate monomer.
Posted Content
Challenges in Band Alignment between Semiconducting Materials: A Case of Rutile and Anatase TiO$_2$
Daoyu Zhang,Shuai Dong +1 more
TL;DR: It is pointed out, through examination of recently experimental and theoretical reports, that the outstanding discrepancy in the band alignment between two TiO$_2$ phases is attributed to factors that influence band alignment rather than needs a definite answer of which band alignment is right.
Journal ArticleDOI
Structure and Electronic Properties of TiO₂ Nanoclusters and Dye⁻Nanocluster Systems Appropriate to Model Hybrid Photovoltaic or Photocatalytic Applications.
Corneliu I. Oprea,Mihai A. Gîrțu +1 more
TL;DR: It is argued that cluster sizes larger than or equal to n = 34 are necessary to provide the reliability required by photovoltaic and photocatalytic applications.
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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