scholarly journals Density Functional Theory Calculations on Interface Structures and Adsorption Properties of Graphenes: A Review

2009 ◽  
Vol 3 (1) ◽  
pp. 34-55 ◽  
Author(s):  
Z. M. Ao ◽  
Q. Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Interface Structures

scholarly journals Large CO2 uptake on a monolayer of CaO

2017 ◽  
Vol 5 (5) ◽  
pp. 2110-2114 ◽  
Author(s):  
G. R. Berdiyorov ◽  
M. Neek-Amal ◽  
I. A. Hussein ◽  
M. E. Madjet ◽  
F. M. Peeters
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Strong Interaction ◽  
Density Functional ◽  
Gas Adsorption ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Co2 Uptake ◽  
Uptake Capacity ◽  
Functional Theory

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity and is highly selective towards CO2 against other major greenhouse gases.

scholarly journals Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

2021 ◽  
Author(s):  
Lars Gell ◽  
Aku Lempelto ◽  
toni Kiljunen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional Theory ◽  
Chemical Composition ◽  
Atomic Structure ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Density Functional Theory Calculations ◽  
Interface Structure ◽  
Functional Theory ◽  
Binding Strength ◽  
Interface Structures

We have screened different Cu-ZrO<sub>2</sub> interface structures and analysed the influence of the interface structure on CO<sub>2</sub> binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO<sub>2</sub> surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO<sub>2</sub> prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. Altogether, our results highlight that CO<sub>2</sub> adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations. <div><br></div>

scholarly journals Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

2021 ◽  
Author(s):  
Lars Gell ◽  
Aku Lempelto ◽  
toni Kiljunen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional Theory ◽  
Chemical Composition ◽  
Atomic Structure ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Density Functional Theory Calculations ◽  
Interface Structure ◽  
Functional Theory ◽  
Binding Strength ◽  
Interface Structures

We have screened different Cu-ZrO<sub>2</sub> interface structures and analysed the influence of the interface structure on CO<sub>2</sub> binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO<sub>2</sub> surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO<sub>2</sub> prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. Altogether, our results highlight that CO<sub>2</sub> adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations. <div><br></div>

scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

Oxygen adsorption properties of small cobalt oxide clusters: application feasibility as oxygen gas sensors

2020 ◽  
Vol 22 (26) ◽  
pp. 14889-14899
Author(s):  
R. Molavi ◽  
R. Safaiee ◽  
M. H. Sheikhi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Cobalt Oxide ◽  
Gas Sensors ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxygen Adsorption ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Oxygen Gas

Density functional theory calculations show chemical exothermic oxygen adsorption on cobalt oxide clusters with charge transfer from the clusters to oxygen.

scholarly journals A DFT study of molecular adsorption on Au–Rh nanoalloys

2016 ◽  
Vol 6 (18) ◽  
pp. 6916-6931 ◽  
Author(s):  
Ilker Demiroglu ◽  
Z. Y. Li ◽  
Laurent Piccolo ◽  
Roy L. Johnston
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Dft Study ◽  
Molecular Adsorption ◽  
Functional Theory

Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale.

scholarly journals Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations

2020 ◽  
Vol 34 (24) ◽  
pp. 2050254 ◽  
Author(s):  
Shuangxi Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Adsorption And Dissociation ◽  
Reduced Surface

The adsorption properties of isolated H2O molecule on stoichiometric and reduced ceria(111) surfaces are theoretically investigated by first-principles calculations and molecular dynamics simulations. We find that the most stable adsorption configurations form two hydrogen bonds between the adsorbate and substrate. The water molecule is very inert on the stoichiometric surface unless up to a high temperature of 600 K. For the reduced surface, we find that the oxygen vacancy enhances the interaction. Moreover, simulations at low temperature of 100 K confirm that it is facilitated for water to dissociate into H and OH species.

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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