First-Principles Study of Nonmetal-Doped Titanium Oxides

Gao, Xue; Shang, Jia Xiang; Zhang, Yue

doi:10.4028/www.scientific.net/KEM.336-338.2507

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Home Key Engineering Materials High-Performance Ceramics IVFirst-Principles Study of Nonmetal-Doped Titanium...

First-Principles Study of Nonmetal-Doped Titanium Oxides

Abstract:

The electronic structures of anatase titanium oxides (TiO2) substitutional doping with N, F, C, P and S for O have been studied by first-principles method based on the density functional theory. The lattice distortion and densities of states of nonmetal-doped anatase TiO2 as well as photocatalytic activity were discussed. Comparing the effects of these five nonmetal ions (N, F, C, P and S) in the anatase TiO2, the substitutional doping of N is the most effective to get better visible-light activity because of its least lattice distortion and a large band-gap narrowing effect and the suitable relative position of the impurity states in band gap.

Info:

Periodical:

Key Engineering Materials (Volumes 336-338)

Main Theme:

High-Performance Ceramics IV

Edited by:

Wei Pan and Jianghong Gong

Pages:

2507-2509

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.336-338.2507

Citation:

X. Gao et al., "First-Principles Study of Nonmetal-Doped Titanium Oxides", Key Engineering Materials, Vols. 336-338, pp. 2507-2509, 2007

Online since:

April 2007

Authors:

Xue Gao, Jia Xiang Shang, Yue Zhang

Keywords:

Density of States (DOS), First-Principle, TiO₂

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References

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Paper TitlePages

Visible-Light Activity of N-Doped TiO₂ Powders and their Applications

Authors: Wen Bin Cao, Yi Wei, Yan Hong Li, Xiao Ning Zhang

Abstract: Nitrogen-doped TiO2 has been prepared by calcining technical grade guanidine hydrochloride and commercial anatase TiO2 powders. XRD patterns indicate that the prepared powders are composed of anatase. XPS results show that N atoms have been incorporated into the lattice of anatase. UV-Vis reflectance spectra show that the light absorption of the synthesized N-doped anatase powders has red-shifted well into visible-light region. Degradation of methylene blue (MB) aqueous solution by N-doped anatase has been investigated by UV-Vis light spectrophotometer. The 400-mL 10 mg/L aqueous solution of MB could be degraded with 4 g N-doped TiO2 within 4.5 hrs of visible light irradiation. Photocatalytic paint was prepared by adding the synthesized N-doped nanocrystalline anatase TiO2 powders into self-engineered oxidation resistance latex paint system. The effects of the amount and types of the TiO2 in the paints on the sterilization were systematically investigated. The colony counting method was used to study its sterilization performance under visible light irradiation. The sterilization experiments show that the rate of sterilizing E. coli by the N-doped TiO2 modified paint can exceed more than 99% after irradiation by the visible light for 2 to 4 hours.

167

Photocatalyses of Nano-Scaled ZnSe/TiO₂ and ZnS/TiO₂ Heterojunctions

Authors: Ming Kwei Lee, Tsung Hsiang Shih, Chen Lia Ho, Hung Chang Lee, Chih Feng Yen, Hwai Fu Tu, Cho Han Fan

Abstract: High quality nano-scaled fluorine and nitrogen co-doped anatase phase TiO2 can be obtained from the conversion of ammonium oxotrifluorotitanate by thermal treatment. The photocatalytic activity of TiO2 treated at 800oC shows the highest photocatalytic activity and is about 1.3 times of commercial P-25. The heterojunctions of ZnSe/TiO2 and ZnS/TiO2 prepared by metal organic vapor phase epitaxy shows 2.0 and 1.5 times the photocatalytic activities of commercial P-25. In this study, nano-scaled TiO2, ZnSe/TiO2 and ZnS/TiO2 heterojunctions show one to one correspondence between carrier lifetime and photocatalytic activity.

1474

First-Principles Calculations on Pure and Ga-Doped Anatase TiO₂

Authors: Rui Qing Xu, Lan Fang Yao, Lin Li, Shuo Wang, Lin Lin Tian, Xue Ling Fang

Abstract: First-principles calculations using the plane-wave pseudo-potential (PWPP) method based on the density functional theory (DFT) is employed to study the crystal structure, band gap, density of states of anatase TiO2 doped with gadolinium (Gd). The generalized gradient approximation (GGA) based on exchange-correlation energy optimization is employed to calculate them. The calculated results demonstrate that the mixing of gadolinium dopants induces states with original titanium 3d and oxygen 2p valence band attributes to the band gap narrowing. This can enhance the photocatalytic activity of anatase TiO2.

1385

Photocatalytic Degradation Glyphosate with Cerium and Nitrogen Co-Doped TiO₂ under Visible Irradiation

Authors: Li Lin, Xue Jun Zhang, Gu Qing Xiao, Xing Xiong

Abstract: Cerium and nitrogen co-doped TiO2 nanocrystals were synthesized by a simple sol-gel process, using tetrabutyl titanate as the raw materials with (NH4)2Ce(SO4)3 and urea as ion donors. The co-doped TiO2 nanoparticles were characterized by X-ray diffraction and transmission electro microscopy. The photodegradation of glyphosate has been investigated in aqueous suspensions of doped TiO2 under visible irradiation. The results exhibit a higher thermal stability of anatase than pure TiO2.The uniform test results show the optimal conditions: nCe/nTi nN/nTi and calcining temperature was 0.08,0.01 and 800°C. The highest degradation rate for co-doped TiO2 show five times photocatalytic activity of Degussa P25.

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