Enhanced visible light photocatalytic activity of anatase TiO2 through C, N, and F codoping

2014 ◽  
Vol 92 (1) ◽  
pp. 71-75 ◽  
Author(s):  
Zongbao Li ◽  
Wang Xia ◽  
Lichao Jia
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Light Response ◽  
Anatase Tio2 ◽  
Functional Theory ◽  
Visible Light Response ◽  
Elemental Doping ◽  
Visible Light Photocatalytic ◽  
Good Agreement

The electronic and optical properties of pure, C-doped, (C, F)-codoped, (C, N)-codoped, and (C, N, F)-codoped anatase TiO2 are investigated by using density functional theory (DFT). The results indicate that elemental doping creates a much more efficient and stable photocatalyst than pristine, which narrows the band gap of TiO2 and realizes its visible light response activity. With the incorporation of F into (C, N)-codoped TiO2, strong visible light absorption and photocatalytic activity are further increased. It also verifies the reliability of our calculations for good agreement with the experimental results in the optical absorption of (C, N)-codoped and (C, N, F)-codoped.

First-Principle Study of Electronic Structure and Enhanced Visible-Light Photocatalytic Activity of Anatase TiO2 through C and F Codoping

2013 ◽  
Vol 746 ◽  
pp. 400-405 ◽  
Author(s):  
Zong Bao Li ◽  
Xia Wang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Density Functional ◽  
Light Response ◽  
Functional Theory ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Response ◽  
The Density Functional Theory ◽  
Visible Light Photocatalytic

The large intrinsic band gap in TiO2has hindered severely its potential application for visible-light irradiation, while anion doping has led to decreases in visible-light photocatalytic activity in spite of narrowing the host band gap. In this study, we have used cation-passivated codoping of (C, F), (C, 2F) and (2C, F) to modify the band edges of anatase TiO2to extend absorption to longer visible-light wavelegenths using the density functional theory based on GGA + U method. The results indicate that the codoping of C/F=1/1 cases have much more efficient and stable photocatalyst than pristine one and the others, which narrow the band gaps and realize the visible-light response activities.

The Modification of Anatase TiO2 (001) Surface by N or S Atom: A DFT Investigation

2014 ◽  
Vol 941-944 ◽  
pp. 588-592
Author(s):  
Zong Bao Li ◽  
Xia Wang
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Electronic Structures ◽  
Density Functional ◽  
Light Response ◽  
Functional Theory ◽  
Visible Light Response ◽  
The Density Functional Theory ◽  
Elemental Doping ◽  
Formation Energies

The electronic of S-doped and N-doped anatase TiO2(001) surfaces were investigated using the density functional theory (DFT). Substitutional and interstitial configurations of N and S atoms doped in anatase TiO2(001) surface and sub-surface at different sites were considered and all the formation energies were obtained. The perfect strutures of atoms doping were obstained by formation energies comparisions. The electronic structures of the results indicated that the elemental doping has much more efficient and stable photocatalyst than the pristine one, which narrowed the band gap of TiO2and improved its visible-light response activity.

Efficient visible light photocatalytic activity and enhanced stability of BiOBr/Cd(OH)2 heterostructures

2015 ◽  
Vol 39 (9) ◽  
pp. 7153-7163 ◽  
Author(s):  
Bilal Masood Pirzada ◽  
Owais Mehraj ◽  
Niyaz A. Mir ◽  
Mohammad Zain Khan ◽  
Suhail Sabir
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Light Response ◽  
Charge Recombination ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Response ◽  
Visible Light Photocatalytic ◽  
Enhanced Stability

The BiOBr/Cd(OH)2 heterojunction formation decreased the charge recombination phenomenally and imparted significant visible light response.

scholarly journals Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Jibao Lu ◽  
Hao Jin ◽  
Ying Dai ◽  
Kesong Yang ◽  
Baibiao Huang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Experimental Studies ◽  
Density Functional Theory Calculations ◽  
Charge Balance ◽  
Functional Theory ◽  
Impurity States ◽  
Photocatalytic Activities ◽  
Visible Light Photocatalytic

The origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determines the relative positions of impurity states induced by the doping species, and further influences the optical absorption and photocatalytic activities of doped TiO2. The effect of charge balance on the electronic structure was also discussed, and it was found that the charge-balance structures may be more efficient for visible light photocatalytic activities. In addition, the edge positions of conduction band and valence band, which determine the ability of a semiconductor to transfer photoexcited electrons to species adsorbed on its surface, were predicted as well. The results may provide a reference to further experimental studies.

Coupling with a narrow-band-gap semiconductor for enhancement of visible-light photocatalytic activity: preparation of Bi2S3/g-C3N4 and application for degradation of RhB

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 24944-24952 ◽  
Author(s):  
Xinshan Rong ◽  
Fengxian Qiu ◽  
Jie Yan ◽  
Hao Zhao ◽  
Xiaolu Zhu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Narrow Band ◽  
Light Response ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Response ◽  
Visible Light Photocatalytic

Bi2S3 was synthesized on the surface of g-C3N4 to narrow the band gap of the catalyst for a visible-light response.

Electrospun Porous Ta3N5 Nanorods with Enhanced Visible Light Photocatalytic Activity

2014 ◽  
Vol 955-959 ◽  
pp. 84-87
Author(s):  
Shi Jie Li ◽  
Li Sha Zhang ◽  
Jun Lei Zhang ◽  
Hui Hui Zhao ◽  
Fei Huang ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Light Response ◽  
Methyl Blue ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Response ◽  
Recyclable Photocatalyst ◽  
Visible Light Photocatalytic

In this study, porous Ta3N5 nanorods were sucessfully fabricated via electrospinning-calcination-nitridation method. The porous Ta3N5 nanorods are composed of Ta3N5 nanoparticles with diameters ranging from 30 nm to 80 nm. The porous Ta3N5 nanorods show significantly enhanced photocatalytic activity for the degradation of Methyl blue (MB) under visible light than commercial Ta3N5. Importantly, The porous Ta3N5 nanorods can be used as an easily recyclable photocatalyst with wide visible-light response.

scholarly journals Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

RSC Advances ◽  
2018 ◽  
Vol 8 (34) ◽  
pp. 18889-18895 ◽  
Author(s):  
Biao Wang ◽  
Xukai Luo ◽  
Junli Chang ◽  
Xiaorui Chen ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Charge Separation ◽  
Density Functional ◽  
Van Der Waals ◽  
Light Response ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Visible Light Response ◽  
Efficient Charge ◽  
Hybrid Density Functional ◽  
Photocatalytic Applications

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

scholarly journals Enhancement of Titania Photoanode Performance by Sandwiching Copper between Two Titania Layers

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4326
Author(s):  
Fan Yang ◽  
Ruizhuang Yang ◽  
Lin Yan ◽  
Jiankun Wu ◽  
Xiaolin Liu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Sandwich Structure ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Light Response ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Tio2 Lattice ◽  
Novel Method ◽  
Cu Dopant

Vacancies in semiconductors can play a versatile role in boosting their photocatalytic activity. In this work, a novel TiO2/Cu/TiO2 sandwich structure is designed and constructed. Abundant vacancies were introduced in TiO2 lattice by Cu reduction under heat treatment. Meanwhile, Cu atom could diffuse into TiO2 to form Cu-doped TiO2. The synergistic effect between oxygen vacancies and Cu atoms achieved about 2.4 times improved photocurrent of TiO2/Cu/TiO2 sandwich structure compared to bare TiO2 thin film. The enhanced photoactivity may be attributed to regulated electron structure of TiO2 by oxygen vacancies and Cu dopant from experimental results and density functional theory calculations. Oxygen vacancies and Cu dopant in TiO2 formed through copper metal reduction can introduce impurity levels and narrow the band gap of TiO2, thus improve the visible light response. More importantly, the Cu2+ and oxygen vacancies in TiO2 lattice can dramatically increase the charge density around conduction band and promote separation of photo-induced charge carriers. Furthermore, the oxygen vacancies on the surface may serve as active site for sufficient chemical reaction. This work presents a novel method to prepare doped metal oxides catalysts with abundant vacancies for improving photocatalytic activity.

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