scholarly journals First-Principles Calculations of the Adsorption Property of C6H7N and C7H9N on Pd-doped TiO2 Anatase (1 0 1)

2019 ◽  
Vol 09 (01) ◽  
Author(s):  
Yingang Gui ◽  
Qianqian Wan ◽  
Ling Luo
Keyword(s):  
First Principles ◽  
Adsorption Property ◽  
First Principles Calculations ◽  
Doped Tio2 ◽  
Tio2 Anatase

Electronic Structure of Pure and N-Doped TiO2 Nanocrystals by Electrochemical Experiments and First Principles Calculations

2011 ◽  
Vol 115 (14) ◽  
pp. 6381-6391 ◽  
Author(s):  
Francesca Spadavecchia ◽  
Giuseppe Cappelletti ◽  
Silvia Ardizzone ◽  
Michele Ceotto ◽  
Luigi Falciola
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Tio2 Nanocrystals ◽  
Doped Tio2

First-principles calculations on electronic structures of Fe-vacancy-codoped TiO2 anatase (101) surface

2011 ◽  
Vol 406 (20) ◽  
pp. 3841-3846 ◽  
Author(s):  
Qi Li Chen ◽  
Bo Li ◽  
Guang Zheng ◽  
Kai Hua He ◽  
An Shou Zheng
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Tio2 Anatase ◽  
Codoped Tio2

Cr/Sb co-doped TiO2 from first principles calculations

2009 ◽  
Vol 469 (1-3) ◽  
pp. 166-171 ◽  
Author(s):  
Cristiana Di Valentin ◽  
Gianfranco Pacchioni ◽  
Hiroshi Onishi ◽  
Akihiko Kudo
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Doped Tio2 ◽  
Co Doped

REACTIVITY AND STABILITY OF OXYGEN VACANCIES ON TiO2 ANATASE (101) SURFACE: FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (29) ◽  
pp. 4029-4037
Author(s):  
QILI CHEN ◽  
CHAOQUN TANG ◽  
BO LI ◽  
GUANG ZHENG ◽  
KAIHUA HE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Atomic Displacement ◽  
Oxygen Adsorption ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Tio2 Anatase ◽  
Technical Parameters ◽  
Formation Energies

In this study, density-functional theory plane-wave pseudopotential method was employed to investigate several oxygen vacancies on TiO 2 anatase (101) surface. At first, a suitable defect-free slab model has been established by analyzing the surface energies and the atomic relaxations influenced by different technical parameters. The formation energies of different kinds of oxygen vacancies in the outermost layer have also been compared as well as the atomic displacement of the defective surfaces. It was found that the presence of bridging oxygen vacancy is more energetically favored and causes larger atomic displacement than other types of surface oxygen vacancies. The reactivity of oxygen vacancies has also been tested by both molecular and dissociated oxygen adsorption. Furthermore, we discussed the configurations and the electronic properties of O 2-adsorbed surface, and found that the appearance of oxygen adsorbate-induced states in the band gap can make the surface sensitive to visible light.

Electronic and magnetic properties of double-impurities-doped TiO2 (rutile): First-principles calculations

2006 ◽  
Vol 99 (8) ◽  
pp. 08M105 ◽  
Author(s):  
P. Murugan ◽  
R. V. Belosludov ◽  
H. Mizuseki ◽  
T. Nishimatsu ◽  
T. Fukumura ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Tio2 ◽  
Electronic And Magnetic Properties ◽  
Tio2 Rutile
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