scholarly journals Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2156 ◽  
Author(s):  
Rulin Liu ◽  
Liang Fang ◽  
Yue Hao ◽  
Yaqing Chi
Keyword(s):  
Oxygen Vacancy ◽  
Building Block ◽  
Stable Configuration ◽  
Rutile Tio2 ◽  
Configuration Change ◽  
Extra Electron ◽  
Supercell Model ◽  
Vacancy Density ◽  
Initial Geometry

Polaronic configurations that were introduced by oxygen vacancy in rutile TiO2 crystal have been studied by the DFT + U method. It is found that the building block of TiO6 will expand when extra electron is trapped in the central Ti atom as polaron. With manually adjusting the initial geometry of oxygen vacancy structure, a variety of polaronic configurations are obtained after variable-cell relaxation. By calculating different sizes of supercell model, it is found that the most stable configuration can be influenced by the density of oxygen vacancy. With increasing interaction between vacancies, the most stable polaronic configuration change from small polaronic configuration to mixed configuration.

Increasing the Oxygen Vacancy Density on the TiO2 Surface by La-Doping for Dye-Sensitized Solar Cells

2010 ◽  
Vol 114 (43) ◽  
pp. 18396-18400 ◽  
Author(s):  
Jiyuan Zhang ◽  
Zongyan Zhao ◽  
Xiangyan Wang ◽  
Tao Yu ◽  
Jie Guan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Oxygen Vacancy ◽  
Dye Sensitized Solar Cells ◽  
Tio2 Surface ◽  
La Doping ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Vacancy Density

Neutron beam interaction with rutile TiO2 single crystal (1 1 1): Raman and XPS study on Ti3+-oxygen vacancy formation

2020 ◽  
Vol 263 ◽  
pp. 127143 ◽  
Author(s):  
Siti Ashraf Abdullah ◽  
Mohd Zainizan Sahdan ◽  
Nafarizal Nayan ◽  
Zaidi Embong ◽  
Cik Rohaida Che Hak ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Single Crystal ◽  
Neutron Beam ◽  
Vacancy Formation ◽  
Rutile Tio2 ◽  
Oxygen Vacancy Formation ◽  
Beam Interaction ◽  
Xps Study

Ground state of the singly ionized oxygen vacancy in rutile TiO2

2013 ◽  
Vol 114 (11) ◽  
pp. 113702 ◽  
Author(s):  
A. T. Brant ◽  
N. C. Giles ◽  
M. A. R. Sarker ◽  
S. Watauchi ◽  
M. Nagao ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Ground State ◽  
Rutile Tio2

CO oxidation on PdO catalysts with perfect and defective rutile-TiO2 as supports: Elucidating the role of oxygen vacancy in support by DFT calculations

2017 ◽  
Vol 401 ◽  
pp. 49-56 ◽  
Author(s):  
Xiao Li ◽  
Xiongfei Sun ◽  
Xianglan Xu ◽  
Wenming Liu ◽  
Honggen Peng ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Dft Calculations ◽  
Co Oxidation ◽  
Rutile Tio2

scholarly journals CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION

2019 ◽  
Vol 57 (4) ◽  
pp. 449
Author(s):  
Trung Tien Nguyen ◽  
Tri Ngoc Nguyen ◽  
Dai Quoc Ho
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Adsorption Process ◽  
Stable Configuration ◽  
Quantum Chemical Analysis ◽  
Rutile Tio2 ◽  
The Stability

We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO2­) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO2 (110) were observed. The origin and role of interactions in stablizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35.1 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti5f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond.

Oxygen Vacancy-Induced Room Temperature Ferromagnetism in Rutile TiO2

2019 ◽  
Vol 32 (11) ◽  
pp. 3557-3562
Author(s):  
H. Liu ◽  
G. P. Li ◽  
Q. L. Lin ◽  
D. J. E ◽  
X. D. Gao ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Rutile Tio2
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