Defect Chemistry of Rutile TiO2 from First Principles Calculations

2013 ◽  
Vol 117 (11) ◽  
pp. 5919-5930 ◽  
Author(s):  
Tor S. Bjørheim ◽  
Akihide Kuwabara ◽  
Truls Norby
Keyword(s):  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Rutile Tio2

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Surface defect chemistry of Y-substituted and hydrated BaZrO3 with subsurface space-charge regions

2016 ◽  
Vol 4 (19) ◽  
pp. 7437-7444 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Tor S. Bjørheim ◽  
Truls Norby ◽  
Rune Bredesen
Keyword(s):  
Surface Layer ◽  
Space Charge ◽  
Space Charge Region ◽  
First Principles ◽  
Surface Defect ◽  
Surface Defects ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Proton Conducting ◽  
Charged Species

First-principles calculations were utilized to elucidate the complete defect equilibria of surfaces of proton conducting BaZrO3, encompassing charged species adsorbed to the surface, defects in the surface layer as well as in the subsurface space-charge region and bulk.

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

Magnetic properties of rutile TiO2-1/6 from first-principles calculations

2010 ◽  
Vol 4 (8-9) ◽  
pp. 236-238 ◽  
Author(s):  
Guang-bing Han ◽  
Shu-jun Hu ◽  
Shi-shen Yan ◽  
Shi-shou Kang ◽  
Liang-mo Mei
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

Tuning metal oxide defect chemistry by thermochemical quenching

2020 ◽  
Vol 22 (11) ◽  
pp. 6308-6317
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
First Principles ◽  
Growth Conditions ◽  
Defect Chemistry ◽  
First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

Defect chemistry of a BaZrO3 Σ3 (111) grain boundary by first principles calculations and space–charge theory

2012 ◽  
Vol 14 (35) ◽  
pp. 12339 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Kazuaki Toyoura ◽  
Fumiyasu Oba ◽  
Isao Tanaka ◽  
Reidar Haugsrud
Keyword(s):  
Grain Boundary ◽  
Space Charge ◽  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations

First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfaces

2007 ◽  
Vol 127 (10) ◽  
pp. 104709 ◽  
Author(s):  
Seiji Kajita ◽  
Taketoshi Minato ◽  
Hiroyuki S. Kato ◽  
Maki Kawai ◽  
Takashi Nakayama
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Rutile Tio2
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