Yuri F. Zhukovskii

CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations

Oleg Lisovski, Sergei Piskunov, Dmitry V. Bocharov, Yuri F. Zhukovskii et autres

Single-layer graphene decorated with monodisperse copper nanoparticles can support the size and mass-dependent catalysis of the selective electrochemical reduction of CO2 to ethylene (C2H4). In this study, various active adsorption sites of nanostructured Cu-decorated graphene have been calculated by using density functional …

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Ab initio modelling of titanium impurities in α-Fe lattice

Maksim N. Sokolov, Yuri A. Mastrikov, Aleksejs V. Gopejenko, Dmitry V. Bocharov et autres

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First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes

Yuri F. Zhukovskii, Sergei Piskunov, R. A. Évarestov

Pristine WS 2 multilayer nanosheets (NSs), which thickness h NS varies from 1 to 12 monolayers (MLs), as well as single- and multi-walled nanotubes (SW and MW NT s ) of different chirality, which diameter d NT exceeds 1.9 nm, display photocatalytic …

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First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts

Sergei Piskunov, Oleg Lisovski, Yuri F. Zhukovskii, Pavel N. D’yachkov et autres

Abstract One-dimensional tungsten disulfide (WS2) single-walled nanotubes (NTs) with either achiral, i.e., armchair (n, n) and zigzag-type (n, 0), or chiral (2n, n) configuration with diameters dNT > 1.9 nm have been found to be suitable for photocatalytic applications, since their band …

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Electronic and optical properties of pristine, N- and S-doped water-covered TiO2 nanotube surfaces

Stéphane Kenmoe, Oleg Lisovski, Sergei Piskunov, Yuri F. Zhukovskii et autres

For rational design and improvement of electronic and optical properties of water-splitting photocatalysts, the ability to control the band edge positions relative to the water redox potentials and the photoresponse as a function of environmental conditions is essential. We combine ab initio …

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AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications

Sergei Piskunov, Yuri F. Zhukovskii, Maksim N. Sokolov, Jānis Kleperis

Abstract Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can serve as direct synthesis of bulk chemicals …

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Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations

Abay B. Usseinov, Yuri F. Zhukovskii, Eugene A. Kotomin, Abdirash T. Akilbekov et autres

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 CRYSTAL computer code. It is shown that at a high …

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First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4

Alexander Platonenko, Denis Gryaznov, Yuri F. Zhukovskii, Eugene A. Kotomin

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 interstitial ion migration is of key importance for …

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Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Yuri A. Mastrikov, Maksim N. Sokolov, Eugene A. Kotomin, Aleksejs V. Gopejenko et autres

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 is compared with that in Y/O, Y/2O, 2Y/O clusters within …

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Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

Aleksejs V. Gopejenko, Yuri A. Mastrikov, Yuri F. Zhukovskii, Eugene A. Kotomin et autres

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Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness

Dmitry V. Bocharov, Sergei Piskunov, Yuri F. Zhukovskii, R. A. Évarestov

2D layered transition metal dichalcogenides (TMDC) structurized in hexagonal 2H c phase possess space group P63/mmc and graphite‐type morphology (e.g., WS2 bulk), as well as strong chemical bonds and weak coupling between S‐W‐S three‐plane monolayers (MLs). Ab initio calculations on pristine WS2 …

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Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations

R. A. Évarestov, Alexander Platonenko, Yuri F. Zhukovskii

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