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 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.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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