Thermally activated surface oxygen defects at the perimeter of Au/TiO2: a DFT+U study

2015 ◽  
Vol 17 (38) ◽  
pp. 25403-25410 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Mohammad Siddiq ◽  
Ary R. Ferreira ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Oxygen Atom ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Surface Oxygen ◽  
Functional Theory ◽  
Thermally Activated ◽  
Oxygen Defects ◽  
Model Surfaces ◽  
Activated Surface

Density functional theory calculations were performed to examine the formation of oxygen atom vacancies on three model surfaces namely, clean anatase TiO2(001) and, Au3 and Au10 clusters supported on anatase TiO2(001).

EFFECTS OF SURFACE OXYGEN ON THE ELECTRONIC PROPERTIES OF SILICON NANOCLUSTERS

2006 ◽  
Vol 05 (01) ◽  
pp. 13-21 ◽  
Author(s):  
YING DAI ◽  
BAIBIAO HUANG ◽  
LIN YU ◽  
SHENGHAO HAN ◽  
DADI DAI
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Theory Calculations ◽  
Bridge Structure ◽  
Surface Oxygen ◽  
Silicon Nanoclusters ◽  
Silicon Clusters ◽  
Functional Theory

We have studied the effects of surface oxygen and its bond structure on the electronic properties of silicon nanoclusters by means of density functional theory calculations. The results of the energy gap as a function of the nanocluster size in hydrogen-terminated and oxygen-adsorbed silicon clusters provide a well interpretation of several experiments. The nature of electronic and optical properties of silicon nanoclusters has been discussed and attributed to the oxygen in both the Si=O double bond structure and Si–O–Si bridge structure.

scholarly journals Hydrosilyation of CO2 using a silatrane hydride: structural characterization of a silyl formate compound

2021 ◽  
Vol 99 (2) ◽  
pp. 259-267
Author(s):  
Serge Ruccolo ◽  
Erika Amemiya ◽  
Daniel G. Shlian ◽  
Gerard Parkin
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Oxygen Atom ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism

2019 ◽  
Vol 21 (19) ◽  
pp. 9975-9986
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Li-Long Zhang ◽  
Mo-Jie Sun
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been employed to probe the reaction mechanism of NO reduction with CO over a Cu1/PMA (PMA is the phosphomolybdate, Cs3PMo12O40) single-atom catalyst.

A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2

2018 ◽  
Vol 20 (8) ◽  
pp. 5856-5864 ◽  
Author(s):  
Li-Li Yin ◽  
Guanzhong Lu ◽  
Xue-Qing Gong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Catalytic Degradation ◽  
Bond Breaking ◽  
Surface Oxygen ◽  
Coulomb Interactions ◽  
Functional Theory ◽  
Adsorption Sites

The catalytic degradation of 1,2-dichloroethane (DCE) at CeO2(111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.

Vibrational Spectra of Nitrogen-Oxygen Defects in Nitrogen Doped Silicon using Density Functional Theory

2004 ◽  
Vol 810 ◽  
Author(s):  
F. Sahtout Karoui ◽  
A. Karoui ◽  
N. Inoue ◽  
G. A. Rozgonyi
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Vacancy ◽  
Local Vibration ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Oxygen Defects ◽  
Wafer Processing

ABSTRACTThe vibrational spectra of N-pairs and nitrogen-vacancy-oxygen defects in nitrogen doped Czochralski silicon have been investigated using density functional theory calculations. We found that 771 cm−1 and 967 cm−1 lines measured by FTIR are fingerprints for N-pairs in interstitial position. These confirm that nitrogen atoms are paired and bonded to Si atoms. Calculated local vibration modes of N2On complexes provide the best matching with observed FTIR frequency of N-O complexes. Nonetheless, VmN2On (m,n =1,2) can develop during crystal cooling or wafer processing, as revealed by local vibrational modes falling around, 806 and 815 cm−1 FTIR frequencies.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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