Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Song, Kenan; Han, Xiaoping; Shao, Guosheng

doi:10.1016/j.jallcom.2012.09.077

Cited by 70 publications

(39 citation statements)

References 68 publications

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“…The density of states (DOS) of the 3d metal-doped TiO 2 are shown in Wang et al studied the electronic structure and bandgap variation of V-doped anatase TiO 2 using LDA and LDA + U approaches [99]. The doping effects of 4d metals were also researched [100,101]. Song et al [101] calculated the electronic structure of Y-, Nb-, Mo-, Tc-, Ru-, Rh-, Pd-, Ag-, and Cddoped rutile TiO 2 as shown in Fig.…”

Section: Bandgap Modificationsmentioning

confidence: 99%

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Influence of electronic structures of doped TiO₂on their photocatalysis

2014

Phys. Status Solidi RRL

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The modification of bandgap of TiO2 was intensively studied for decades to improve its visible light absorbance efficiency. The practical application potential of TiO2 as photocatalysts for water splitting and water purification has motivated enduring experimental and theoretical research of the doping effects in bulk and nanosized TiO2 using transition metals, rear earths, p‐block metals and metalloids, and non‐metal elments as dopants to decrease the bandgap of TiO2. This review summarized the typical theoretical results of the dopant induced variation in electronic structure, bandgap, and density of states of TiO2. The codoping effects of metal/metal, metal/non‐metal combinations were also introduced briefly to display the modification of electronic structures. Some results were accompanied by experimental results to demonstrate the influence of improved light absorbance efficiency on the photocatalytic performance. The doping effects on the density of states of surface were also summarized briefly. The metal dopants show clear influences on the 3d electrons of titanium to elevate or depress the minimum of conduction band, while the non‐mental dopants mainly interact with the 2p electrons of oxygen to change the position of the maximum of the valence band. The review also noticed the theoretical development of the doping effect with the establishment of novel models, such as the water–TiO2surface interaction. It should be noted that the theoretical models rarely consider the doping induced variation of defect types and concentration, Fermi level position, surface active sites, and charge transport due to the ground state simulation and shortcoming of density functional theory (DFT). The phenomenological explanations of the experimental results are arbitrary in most of the reports. A universal model is required to explain the complex dependence of the process of photocatalysis on the semiconducting properties, such as bandgap, Fermi level, charge transport, and surface states. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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Section: Bandgap Modificationsmentioning

confidence: 99%

“…27 [199]. The solvated hydroxide ion diffuses spontaneously from bulk water toward anatase (101) surface. The O ion in adsorbed OH − forms hydrogen bonds with neighboring water molecules.…”

Section: Surface Statesmentioning

confidence: 99%

Influence of electronic structures of doped TiO₂on their photocatalysis

2014

Phys. Status Solidi RRL

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“…Nevertheless, in early transition metal compounds (like Ti) the more extended orbitals decrease the electron correlation, so it is needed to study the performances of the DFT+U method. In the last decade, several studies have considered the U-term in predicting the properties of anatase and rutile [4,[21][22][23].…”

Section: Introductionmentioning

confidence: 99%

A DFT +Ustudy on structural, electronic, vibrational and thermodynamic properties of TiO₂polymorphs and hydrogen titanate: tuning the Hubbard ‘U-term’

2017

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Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO 2 polymorphs: anatase, rutile, TiO 2 -B and for hydrogen titanate (H 2 Ti 3 O 7 ) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U=4 eV for anatase and TiO 2 -B, U=5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.

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“…Besides, it was also reported that the doping of anions and cations in pristine TiO 2 was all accompanied by the formation of oxygen vacancies [82]. At the same time, the formation of the corresponding color centers (e.g., F, F + , F ++ [83], and Ti 3+ ) revealed the probable effects of defects in photocatalytic reactions [84].…”

Section: Doping-induced Defects In Tiomentioning

confidence: 91%

Function ofTiO2Lattice Defects toward Photocatalytic Processes: View of Electronic Driven Force

Cui

Liu

Shi

et al. 2013

International Journal of Photoenergy

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Oxygen vacancies and Ti-related defects (OTDs) are the main lattice defects ofTiO2, which have great influence on its photocatalytic activity. To understand the relationship between the defects and photocatalytic activities, detailed discussions based on the electronic driven force provided by these defects are carried out during the three commonly accepted processes in photocatalytic reactions. It is found that these defects inevitably (i) influence the energy structure of the pristineTiO2as the isolate acceptor/donor level or hybrid with the original orbital, (ii) provide a disordered short-range force that confuses the charge carriers transferring to surface active sites, (iii) act not only as the surface active sites for trapping the charge carriers but also as the main chemisorption sites forO2,H2O, and organic species. These effects of the defects make them one of the key factors that determine the efficiency of heterogeneous photocatalysis. Clarifying the role of the defects will further facilitate the exploration and the construction of high-performance photocatalysts for practical applications.

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Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Cited by 70 publications

References 68 publications

Influence of electronic structures of doped TiO₂on their photocatalysis

Influence of electronic structures of doped TiO₂on their photocatalysis

A DFT +Ustudy on structural, electronic, vibrational and thermodynamic properties of TiO₂polymorphs and hydrogen titanate: tuning the Hubbard ‘U-term’

Function ofTiO2Lattice Defects toward Photocatalytic Processes: View of Electronic Driven Force

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Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Cited by 70 publications

References 68 publications

Influence of electronic structures of doped TiO2on their photocatalysis

Influence of electronic structures of doped TiO2on their photocatalysis

A DFT +Ustudy on structural, electronic, vibrational and thermodynamic properties of TiO2polymorphs and hydrogen titanate: tuning the Hubbard ‘U-term’

Function ofTiO2Lattice Defects toward Photocatalytic Processes: View of Electronic Driven Force

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Influence of electronic structures of doped TiO₂on their photocatalysis

Influence of electronic structures of doped TiO₂on their photocatalysis

A DFT +Ustudy on structural, electronic, vibrational and thermodynamic properties of TiO₂polymorphs and hydrogen titanate: tuning the Hubbard ‘U-term’