DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses

2012 ◽  
Vol 116 (47) ◽  
pp. 11731-11735 ◽  
Author(s):  
Anderson R. Albuquerque ◽  
Marcos L. Garzim ◽  
Iêda M. G. dos Santos ◽  
Valeria Longo ◽  
Elson Longo ◽  
...  
Keyword(s):  
Anatase Tio2 ◽  
Dft Study

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

2014 ◽  
Vol 118 (18) ◽  
pp. 9677-9689 ◽  
Author(s):  
Anderson R. Albuquerque ◽  
Albert Bruix ◽  
Iêda M. G. dos Santos ◽  
Julio R. Sambrano ◽  
Francesc Illas
Keyword(s):  
Oxygen Vacancy ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

2014 ◽  
Vol 119 (20) ◽  
pp. 10856-10868 ◽  
Author(s):  
Hsin-Yi Tiffany Chen ◽  
Sergio Tosoni ◽  
Gianfranco Pacchioni
Keyword(s):  
Anatase Tio2 ◽  
Dft Study ◽  
Tetragonal Zro2

Adsorption of serine at the anatase TiO2/water interface: A combined ATR-FTIR and DFT study

2021 ◽  
pp. 150839
Author(s):  
Jiaqi Liu ◽  
Fengmei Zhang ◽  
Shengping Dou ◽  
Mengyao Zhu ◽  
Lei Ding ◽  
...  
Keyword(s):  
Anatase Tio2 ◽  
Dft Study ◽  
Water Interface

scholarly journals Origin of the enhanced photocatalytic activity of (Ni, Se, and B) mono- and co-doped anatase TiO2 materials under visible light: a hybrid DFT study

RSC Advances ◽  
2020 ◽  
Vol 10 (70) ◽  
pp. 43092-43102
Author(s):  
Hanan H. Ibrahim ◽  
Adel A. Mohamed ◽  
Ismail A. M. Ibrahim
Keyword(s):  
Photocatalytic Activity ◽  
Hydrogen Production ◽  
Dft Calculations ◽  
Visible Light ◽  
Water Splitting ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Co Doped

Hybrid DFT calculations demonstrate that Ni, Se4+ and Se2− mono-doped and Ni/Se4+ co-doped TiO2 are potential photocatalysts for water splitting and hydrogen production.

DFT Study on Anatase TiO2 Nanowires: Structure and Electronic Properties As Functions of Size, Surface Termination, and Morphology

2010 ◽  
Vol 114 (29) ◽  
pp. 12389-12400 ◽  
Author(s):  
Amilcare Iacomino ◽  
Giovanni Cantele ◽  
Fabio Trani ◽  
Domenico Ninno
Keyword(s):  
Electronic Properties ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Tio2 Nanowires ◽  
Surface Termination

Chemistry of O- and H-Containing Species on the (001) Surface of Anatase TiO2: A DFT Study

ChemPhysChem ◽  
2010 ◽  
Vol 11 (11) ◽  
pp. 2375-2382 ◽  
Author(s):  
Akhtar Hussain ◽  
Jose Gracia ◽  
Ben E. Nieuwenhuys ◽  
J. W. Hans Niemantsverdriet
Keyword(s):  
Anatase Tio2 ◽  
Dft Study
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