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.

High temperature defect chemistry in layered lithium transition-metal oxides based on first-principles calculations

2013 ◽  
Vol 244 ◽  
pp. 592-596 ◽  
Author(s):  
Yukinori Koyama ◽  
Hajime Arai ◽  
Isao Tanaka ◽  
Yoshiharu Uchimoto ◽  
Zempachi Ogumi
Keyword(s):  
High Temperature ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations

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 Oxidation over Metal Oxide (La2O3, Fe2O3, PrO2, Sm2O3, and MnO2) Doped CuO-Based Catalysts Supported on Mesoporous Ce0.8Zr0.2O2 with Intensified Low-Temperature Activity

Catalysts ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 724 ◽  
Author(s):  
Yan Cui ◽  
Leilei Xu ◽  
Mindong Chen ◽  
Chufei Lv ◽  
Xinbo Lian ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
Co Oxidation ◽  
Active Sites ◽  
Earth Metal ◽  
High Dispersion ◽  
Impregnation Method ◽  
X Ray

CuO-based catalysts are usually used for CO oxidation owing to their low cost and excellent catalytic activities. In this study, a series of metal oxide (La2O3, Fe2O3, PrO2, Sm2O3, and MnO2)-doped CuO-based catalysts with mesoporous Ce0.8Zr0.2O2 support were simply prepared by the incipient impregnation method and used directly as catalysts for CO catalytic oxidation. These mesoporous catalysts were systematically characterized by X-ray powder diffraction (XRD), N2 physisorption, transmission electron microscopy (TEM), energy-dispersed spectroscopy (EDS) mapping, X-ray photoelectron spectroscopy (XPS), and H2 temperature programmed reduction (H2-TPR). It was found that the CuO and the dopants were highly dispersed among the mesoporous framework via the incipient impregnation method, and the strong metal framework interaction had been formed. The effects of the types of the dopants and the loading amounts of the dopants on the low-temperature catalytic performances were carefully studied. It was concluded that doped transition metal oxides could regulate the oxygen mobility and reduction ability of catalysts, further improving the catalytic activity. It was also found that the high dispersion of rare earth metal oxides (PrO2, Sm2O3) was able to prevent the thermal sintering and aggregation of CuO-based catalysts during the process of calcination. In addition, their presence also evidently improved the reducibility and significantly reduced the particle size of the CuO active sites for CO oxidation. The results demonstrated that the 15CuO-3Fe2O3/M-Ce80Zr20 catalyst with 3 wt. % of Fe2O3 showed the best low-temperature catalytic activity toward CO oxidation. Overall, the present Fe2O3-doped CuO-based catalysts with mesoporous nanocrystalline Ce0.8Zr0.2O2 solid solution as support were considered a promising series of catalysts for low-temperature CO oxidation.

scholarly journals First principles calculations of optical properties for oxygen vacancies in binary metal oxides

2019 ◽  
Vol 150 (4) ◽  
pp. 044702 ◽  
Author(s):  
Jack Strand ◽  
Sergey K. Chulkov ◽  
Matthew B. Watkins ◽  
Alexander L. Shluger
Keyword(s):  
Optical Properties ◽  
Metal Oxides ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Binary Metal ◽  
Binary Metal Oxides
Sign in / Sign up

Export Citation Format

Share Document