High Stability and Reactivity of Single-Metal Atom Catalysts Supported on Yttria-Stabilized Zirconia: The Role of the Surface Oxygen Vacancy

2018 ◽  
Vol 122 (3) ◽  
pp. 1622-1630 ◽  
Author(s):  
Shan Dong ◽  
Yanxing Zhang ◽  
Xilin Zhang ◽  
Jianjun Mao ◽  
Zongxian Yang
Keyword(s):  
Oxygen Vacancy ◽  
Metal Atom ◽  
High Stability ◽  
Yttria Stabilized Zirconia ◽  
Surface Oxygen ◽  
Stabilized Zirconia ◽  
Surface Oxygen Vacancy

THE ROLE OF SURFACE OXYGEN VACANCY IN N2O DECOMPOSITION ON Cu2O(111) SURFACE: A DFT STUDY

2008 ◽  
Vol 07 (02) ◽  
pp. 263-276 ◽  
Author(s):  
WEN-KAI CHEN ◽  
BAO-ZHEN SUN ◽  
XIA WANG ◽  
CHUN-HAI LU
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Adsorbed Molecule ◽  
N2o Decomposition ◽  
Surface Oxygen ◽  
Generalized Gradient ◽  
First Case ◽  
Surface Oxygen Vacancy ◽  
Defective Surface

The role of a surface oxygen vacancy in the N 2 O dissociation over a Cu 2 O surface was studied using density functional theory — generalized gradient approximation periodic calculations. To perform this study, surface slab model — [Formula: see text] surface cell was used. The results indicated that N 2 O adsorption properties were associated with the surface oxygen vacancies. The presence of a surface oxygen vacancy, prepared by removing one O SUF atom from [Formula: see text] supercell, makes the N 2 O decomposition possible, which was believed to occur at a oxygen vacancy site. The N 2 O decomposition at the surface oxygen vacant site depends on whether the molecule is adsorbed with the O - or N -end on a vacancy. For the first case, the reaction proceeds spontaneously, which leads to an ejection of N 2 from the surface and the rest of the oxygen atoms occupying the vacancy. In the second case, even though there is an elongation of both N – N and N – O bonds, the dissociation is unfeasible due to very small adsorption energy and high activation energy. The role of the defective surface with surface oxygen vacancy is to provide electrons to the adsorbed molecule.

Enhanced molecular adsorption of ethylene on reduced anatase TiO2 (001): role of surface O-vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 92241-92251 ◽  
Author(s):  
Ganes Shukri ◽  
Wilson Agerico Diño ◽  
Hermawan K. Dipojono ◽  
Mohammad Kemal Agusta ◽  
Hideaki Kasai
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Molecular Adsorption ◽  
Surface Oxygen ◽  
Functional Theory ◽  
Surface Oxygen Vacancy

A density functional theory (DFT)-based study of ethylene (C2H4) adsorption on a reduced anatase titanium dioxide (TiO2) (001) surface, i.e., with a surface oxygen vacancy (Ovac), is presented.

Surface oxygen vacancy engineering and physical protection by in-situ carbon coating process of lithium rich layered oxide

2021 ◽  
Vol 515 ◽  
pp. 230623
Author(s):  
Vasu Shanmugam ◽  
Sasikala Natarajan ◽  
Laurel Simon Lobo ◽  
Ankita Mathur ◽  
Moodakare B. Sahana ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Carbon Coating ◽  
Coating Process ◽  
Surface Oxygen ◽  
Physical Protection ◽  
Layered Oxide ◽  
Surface Oxygen Vacancy

Grain-Size-Dependent Thermal Transport Properties in Nanocrystalline Yttria-Stabilized Zirconia

2001 ◽  
Vol 703 ◽  
Author(s):  
Ho-Soon Yang ◽  
J.A. Eastman ◽  
L.J. Thompson ◽  
G.-R. Bai
Keyword(s):  
Grain Boundaries ◽  
Thermal Transport ◽  
Chemical Vapor ◽  
Yttria Stabilized Zirconia ◽  
Organic Chemical ◽  
Stabilized Zirconia ◽  
Size Dependent ◽  
Metal Organic ◽  
Organic Chemical Vapor Deposition

ABSTRACTUnderstanding the role of grain boundaries in controlling heat flow is critical to the success of many envisioned applications of nanocrystalline materials. This study focuses on the effect of grain boundaries on thermal transport behavior in nanocrystalline yttria-stabilized zirconia (YSZ) coatings prepared by metal-organic chemical vapor deposition.

scholarly journals Determination of oxygen vacancy limit in Mn substituted yttria stabilized zirconia

2018 ◽  
Vol 123 (18) ◽  
pp. 185108 ◽  
Author(s):  
Joanna Stępień ◽  
Marcin Sikora ◽  
Czesław Kapusta ◽  
Daria Pomykalska ◽  
Mirosław M. Bućko
Keyword(s):  
Oxygen Vacancy ◽  
Yttria Stabilized Zirconia ◽  
Stabilized Zirconia
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