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.

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

scholarly journals Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

2018 ◽  
Vol 6 (48) ◽  
pp. 24823-24830 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Jing Yang ◽  
Bilge Yildiz
Keyword(s):  
Surface Chemistry ◽  
Space Charge ◽  
First Principles ◽  
Crucial Role ◽  
Surface Defects ◽  
First Principles Calculations

Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

Solubility of transition metal interstitials in proton conducting BaZrO3 and similar perovskite oxides

2016 ◽  
Vol 4 (21) ◽  
pp. 8105-8112 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Marie-Laure Fontaine ◽  
Annett Thøgersen ◽  
Marit Riktor ◽  
Truls Norby ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
First Principles ◽  
Perovskite Oxides ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Proton Conducting

The defect chemistry of foreign transition metals in perovskite oxides was investigated by first-principles calculations in combination with experiments with focus on Ni and Zn in Y-doped BaZrO3.

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.

scholarly journals Understanding Carbon Contamination in the Proton-Conducting Zirconates and Cerates

2021 ◽  
Author(s):  
Andrew J. E. Rowberg ◽  
Michael W Swift ◽  
Chris G Van de Walle
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Carbon Contamination ◽  
Proton Conducting ◽  
Conducting Oxides

Carbon contamination is a significant concern for proton-conducting oxides in the cerate and zirconate family, particularly for BaCeO3. Here, we use first-principles calculations to evaluate carbon stability in SrCeO3, BaCeO3,...

Crystal structure, defect chemistry and oxygen ion transport of the ferroelectric perovskite, Na0.5Bi0.5TiO3: insights from first-principles calculations

2015 ◽  
Vol 3 (32) ◽  
pp. 16574-16582 ◽  
Author(s):  
James A. Dawson ◽  
Hungru Chen ◽  
Isao Tanaka
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Density Functional ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Oxygen Ion ◽  
Oxygen Vacancy Formation ◽  
Primary Focus ◽  
Ferroelectric Perovskite

Density functional theory (DFT) with the Hubbard U correction is used to investigate the much debated local structure and defect chemistry of NBT, with the primary focus on oxygen vacancy formation and oxygen ion transport

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

ChemInform Abstract: Defect Chemistry in Layered LiMO2(M: Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations.

ChemInform ◽  
2013 ◽  
Vol 44 (4) ◽  
pp. no-no
Author(s):  
Yukinori Koyama ◽  
Hajime Arai ◽  
Isao Tanaka ◽  
Yoshiharu Uchimoto ◽  
Zempachi Ogumi
Keyword(s):  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations
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