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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A critical review of recent developments in nanomaterials for photoelectrodes in dye sensitized solar cells
C. Clement Raj,R. Prasanth +1 more
TL;DR: In this article, the authors highlight the fabrication methods used for the preparation of efficient nanostructured photoanodes and their impact on the device efficiency has been described in detail, and a detailed analysis of different blocking layers used in improving the open circuit voltage of the device has been done.
Journal ArticleDOI
Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3/TiO2 Heterojunction Films: A Computational and Experimental Study
Carlos Sotelo-Vazquez,Raul Quesada-Cabrera,Min Ling,David O. Scanlon,Andreas Kafizas,Pardeep K. Thakur,Tien-Lin Lee,Alaric Taylor,Graeme W. Watson,Robert G. Palgrave,James R. Durrant,Christopher S. Blackman,Ivan P. Parkin +12 more
TL;DR: In this paper, the WO3/TiO2 heterojunction grown by chemical vapor deposition is investigated, which consists of a highly nanostructured WO 3 layer of vertically aligned nanorods that is then coated with a conformal layer of TiO2.
Journal ArticleDOI
The activation of reactants and intermediates promotes the selective photocatalytic NO conversion on electron-localized Sr-intercalated g-C3N4
TL;DR: In this article, the electron localization has been built in Sr-intercalated g-C3N4 (CN-Sr) to promote the activation of reactants and intermediates, as well as charge separation and transfer.
Journal ArticleDOI
Direct Observation of Oxygen Vacancy Self-Healing on TiO 2 Photocatalysts for Solar Water Splitting
TL;DR: A novel synchronous illumination X-ray photoelectron spectroscopy technique finds that the surface Vos (surf-Vos) exhibit a strong selectivity for binding to the adsorbed water molecules, and sequentially capture an oxygen atom from water molecule to achieve the anisotropic self-healing of surface lattice oxygen.
Journal ArticleDOI
Insights into defective TiO2 in electrocatalytic N2 reduction: combining theoretical and experimental studies
Li Yang,Tongwei Wu,Rong Zhang,Huang Zhou,Li Xia,Xifeng Shi,Hongguo Zheng,Yanning Zhang,Xuping Sun +8 more
TL;DR: It is experimentally and theoretically proved that defective TiO2 on Ti mesh (d-TiO2/TM) acts as an electrocatalyst for the NRR and shows great electrochemical stability and durability.
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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