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.

Selective Hydrogenation of Acetylene to Ethylene on Anatase TiO2 through First-Principle Studies

2021 ◽  
Author(s):  
Qiang Wan ◽  
Yang Chen ◽  
shulan zhou ◽  
Jian Lin ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
First Principle ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene ◽  
Hydrogenation Reactions ◽  
Heterogeneous Hydrogenation

The titanium dioxide (TiO2) alone was rarely reported to have exciting performance in heterogeneous hydrogenation reactions. In this work, we demonstrate via density functional theory (DFT) calculations that the anatase...

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.

scholarly journals Morphology control of anatase TiO2 for well-defined surface chemistry

2018 ◽  
Vol 20 (21) ◽  
pp. 14362-14373 ◽  
Author(s):  
Gabriel Jeantelot ◽  
Samy Ould-Chikh ◽  
Julien Sofack-Kreutzer ◽  
Edy Abou-Hamad ◽  
Dalaver H. Anjum ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Titanium Dioxide ◽  
Infrared Spectroscopy ◽  
Magnetic Resonance ◽  
Surface Chemistry ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Theory ◽  
Surface Hydroxyls

Surface hydroxyls of titanium dioxide (anatase) are studied by infrared spectroscopy, density functional theory and nuclear magnetic resonance. They are found to be dependent on morphology and fluoride content.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

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