scholarly journals First-Principles Modeling of Oxygen-Deficient Anatase TiO2 Nanoparticles

2020 ◽  
Vol 124 (43) ◽  
pp. 23637-23647
Author(s):  
James. A. Quirk ◽  
Vlado K. Lazarov ◽  
Keith P. McKenna
Keyword(s):  
Tio2 Nanoparticles ◽  
First Principles ◽  
Anatase Tio2

scholarly journals Green synthesis of mesoporous anatase TiO2 nanoparticles and their photocatalytic activities

RSC Advances ◽  
2017 ◽  
Vol 7 (76) ◽  
pp. 48083-48094 ◽  
Author(s):  
Sunderishwary S. Muniandy ◽  
Noor Haida Mohd Kaus ◽  
Zhong-Tao Jiang ◽  
Mohammednoor Altarawneh ◽  
Hooi Ling Lee
Keyword(s):  
Low Temperature ◽  
Green Chemistry ◽  
Visible Light ◽  
Green Synthesis ◽  
Tio2 Nanoparticles ◽  
Soluble Starch ◽  
Anatase Tio2 ◽  
Photocatalytic Activities ◽  
Visible Light Active

Mesoporous anatase TiO2 nanoparticles are produced by employing a facile green chemistry approach at low temperature with soluble starch as the template in this work. The obtained TiO2 photocatalyst is visible-light active with good photocatalytic activities.

First-principles investigation of adsorption of N2O on the anatase TiO2 (101) and the CO pre-adsorbed TiO2 surfaces

2012 ◽  
Vol 58 ◽  
pp. 24-30 ◽  
Author(s):  
Raina Wanbayor ◽  
Peter Deák ◽  
Thomas Frauenheim ◽  
Vithaya Ruangpornvisuti
Keyword(s):  
First Principles ◽  
Anatase Tio2

First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2

2014 ◽  
Vol 924 ◽  
pp. 260-268 ◽  
Author(s):  
Hao Chen ◽  
Lan Fang Yao ◽  
Song Lin Yang ◽  
Ya Qin Wang ◽  
Xing Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Energy Gap ◽  
Impurity Band ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Light Region ◽  
Overlap Population ◽  
Calculation Results

The crystal structures, band structures, density of states, charge density, overlap population and optical properties of pure anatase TiO2 and Pr-doped anatase TiO2 were studied by using the plane-wave pseudopotential method based on the first-principles. After Pr doping, the valence band and the conduction band moved down and became dense, energy gap became narrow and a impurity band which consists of Pr 4f states appeared. And the dipole moment got improved, which is good for the separate of the electron-hole pairs. These effectively overcome two huge shortcomings of TiO2. Besides, Pr-doped anatase TiO2 produced more carriers which have good transport properties and the absorption spectra of Pr-O bond appear in the region that the wavelength is longer. The calculation results of optical properties show that the absorption edge occured red shift, which means the photocatalytic activity of anatase TiO2 got remarkable improved during visible-light region. This conforms to the previous analysis. So the photocatalytic activity of anatase TiO2 got remarkable improved after Pr doping.

scholarly journals First-principles calculation of rutile and anatase TiO2 intrinsic defect

2012 ◽  
Vol 61 (3) ◽  
pp. 037103
Author(s):  
Peng Li-Ping ◽  
Xia Zheng-Cai ◽  
Yin Jian-Wu
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Intrinsic Defect
Sign in / Sign up

Export Citation Format

Share Document