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Influence of oxygen nonstoichiometry and doping with 2p-, 3p-, 6p- and 3d-elements on electronic structure, optical properties and photocatalytic activity of rutile and anatase: Ab initio approaches

Paper ID Volume ID Publish Year Pages File Format Full-Text
31303 44736 2015 26 PDF Available
Title
Influence of oxygen nonstoichiometry and doping with 2p-, 3p-, 6p- and 3d-elements on electronic structure, optical properties and photocatalytic activity of rutile and anatase: Ab initio approaches
Abstract

•Doping – the main way of improving the photocatalytic activity of TiO2.•The possibilities of ab initio methods in description of doped TiO2 properties.•Theoretical description of electronic structure of TiO2 is a difficult task.•Calculations of optical properties of TiO2 doped with 2p-, 3p-, 6p-, 3d-elements.•Within LDA + U approximation, etc., optical spectra are in agreement with experiments.

Among wide-energy-gap semiconductors, doped titanium dioxides (anatase or/and rutile polymorphs) are the most promising materials for designing photocatalysts active in the visible region of solar spectrum, for photodegradation of organic molecules and for photolysis of water. It has been established recently that doping of titanium dioxides with 2p-, 3p-, 6p- and 3d-elements significantly increases their photocatalytic activity. In this review we summarize calculation results on the electronic structure and optical properties of bulk stoichiometric and nonstoichiometric rutile and anatase and their doped compounds obtained by means of ab initio methods of condensed matter physics: the linearized muffin-tin orbital method, the linearized augmented plane-wave method, the plane-wave pseudopotential method, the coherent potential method, the Hartree–Fock method, etc. The possibilities and restrictions of the methods for accurate calculations of the electronic structure and optical properties of stoichiometric and nonstoichiometric titanium dioxides and titanium dioxides doped with 2p-, 3p-, 6p- and 3d-elements are discussed. As calculated with the included Coulomb correlation correction, within the hybrid potential approximation or with the self-interaction correction taken into account, the electronic structure and optical spectrum are in agreement with the experimental data. The results of the calculations correspond to the observed photocatalytic activity of rutile and anatase.

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Keywords
Electronic structure; Absorption; Photocatalyst; Ab initio methods
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Influence of oxygen nonstoichiometry and doping with 2p-, 3p-, 6p- and 3d-elements on electronic structure, optical properties and photocatalytic activity of rutile and anatase: Ab initio approaches
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology C: Photochemistry Reviews - Volume 22, March 2015, Pages 58–83
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us