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.

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.

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.

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.

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.

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.

Coupling with a narrow-band-gap semiconductor for the enhancement of visible-light photocatalytic activity: preparation of Bi2OxS3−x/Nb6O17 and application to the degradation of methyl orange

2016 ◽  
Vol 45 (35) ◽  
pp. 13944-13950 ◽  
Author(s):  
Gang Yan ◽  
Hongfei Shi ◽  
Huaqiao Tan ◽  
Wanbin Zhu ◽  
Yonghui Wang ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Methyl Orange ◽  
Visible Light ◽  
Band Gap ◽  
Photocatalytic Performance ◽  
Narrow Band ◽  
Visible Light Photocatalytic Activity ◽  
Degradation Of Methyl Orange ◽  
Visible Light Photocatalytic

A new 2D sheet composite Bi2OxS3−x/Nb6O17 has been prepared, which shows good visible light photocatalytic performance for the degradation of methyl orange.

scholarly journals Origin of Visible Light Photocatalytic Activity of Ag3AsO4from First-Principles Calculation

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Yan Gong ◽  
Hongtao Yu ◽  
Xie Quan
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Density Functional Method ◽  
Functional Method ◽  
First Principles Calculation ◽  
Visible Light Photocatalytic Activity ◽  
Valence Bands ◽  
Visible Light Photocatalytic

Recently a novel sliver oxide Ag3AsO4has been found to be an excellent photocatalyst with strong oxidation capability for pollutant degradation under visible light. But the origin of its high visible light photocatalytic activity was unclear which hindered further research of Ag3AsO4. For clarifying that, the electronic structure and optical properties of Ag3AsO4have been analyzed by the hybrid density functional method. The results reveal that the Ag3AsO4presents a narrow band gap with strong oxidation ability of the valence bands maximum edge and the highly delocalized charge distribution of the conduction bands minimum is beneficial for the carriers transfer to surface to participate in the photocatalytic reaction. These results provide clear explanations of the excellent visible light photocatalytic performance of the Ag3AsO4from microscopic aspect. And it is significant to design novel materials with high photocatalytic performance.

scholarly journals Enhanced Visible Light Photocatalytic Activity of Mesoporous AnataseTiO2Codoped with Nitrogen and Chlorine

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
Xiuwen Cheng ◽  
Xiujuan Yu ◽  
Zipeng Xing ◽  
Lisha Yang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
Photoelectron Spectroscopy ◽  
Sol Gel ◽  
Visible Region ◽  
X Ray ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Photocatalytic

Anatase mesoporous titanium dioxide codoped with nitrogen and chlorine (N-Cl-TiO2) photocatalysts were synthesized through simple one-step sol-gel reactions in the presence of ammonium chloride. The resulting materials were characterized by X-ray diffraction (XRD), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS), and ultraviolet-visible diffuse reflection spectrum (UV-vis DRS). XRD results indicated that codoping with nitrogen and chlorine could effectively retard the phase transformation of TiO2from anatase to rutile and the growth of the crystallite sizes. XPS revealed that nitrogen and chlorine elements were incorporated into the lattice of TiO2through substituting the lattice oxygen atoms. DRS exhibited that the light absorption of N-Cl-TiO2in visible region was greatly improved. As a result, the band gap of TiO2was reduced to 2.12 eV. The photocatalytic activity of the as-synthesized TiO2was evaluated for the degradation of RhB and phenol under visible light irradiation. It was found that N-Cl-TiO2catalyst exhibited higher visible light photocatalytic activity than that of P25 TiO2and N-TiO2, which was attributed to the small crystallite size, intense light absorption in visible region, and narrow band gap.

Sign in / Sign up

Export Citation Format

Share Document