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First-Principles Modelling of N-Doped Co3O4
(Sciendo, 2018)
N-doped Co3O4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of NO atoms were modelled. Mutual interaction of the dopant atoms was analysed with ...
Kinetic Monte Carlo modeling of Y2O3 nano-cluster formation in radiation resistant matrices
(Elsevier B.V., 2018)
As known, Y2O3 nano-clusters considerably increase radiation resistance of reactor construction materials. To model the nano-cluster formation kinetics, we propose the simplest possible mathematical model and perform kinetic ...
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes
(Royal Society of Chemistry, 2018)
The results of first principles calculations of oxygen vacancy and oxygen adsorbate concentrations are analyzed and compared for the polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 fuel cell cathode materials. ...
Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations
(Institute of Physics Publishing, 2018)
Large scale ab-initio calculations are carried out to study the charge state transition levels of nitrogen and phosphorus impurity defects in zinc oxide crystals using the DFT-LCAO approximation as implemented into the ...
Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity
(Institute of Physics Publishing, 2018)
We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and ...
First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4
(Wiley-VCH Verlag, 2018)
Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of ...
Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)
We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ...
Kinetics of dimer F2 type center annealing in MgF2 crystals
(Elsevier B.V., 2018)
In this paper, we analyzed experimental annealing kinetics of the primary electronic F centers and dimer F2 centers observed in MgF2 at higher radiation doses and temperatures. The developed phenomenological theory takes ...
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
(Wiley-VCH GmbH, 2018)
Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal ...