Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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Тип доступа: НеизвестноАвтор: search.filters.author.Eugene A. Kotomin

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    Theoretical investigations of nitrogen doping on Co3O4for water dissociation catalytically activity
    (IOP Publishing, 2018-11-01)
    G. A. Kaptagay
    ;
    Yuri A. Mastrikov
    ;
    Eugene A. Kotomin
    ;
    N.A. Sandibaeva
    ;
    A. S. Kopenbayeva
    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 statistical thermodynamics.Using accurate DFT+ U calculations, we have shown that bulk Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.
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    First-Principles Modelling of N-Doped Co 3 O 4
    (De Gruyter Open, 2018-10-01)
    G. A. Kaptagay
    ;
    Yuri A. Mastrikov
    ;
    Eugene A. Kotomin
    Abstract N-doped Co 3 O 4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of N O atoms were modelled. Mutual interaction of the dopant atoms was analysed with respect to single N O atom. Charge redistribution, caused by doping, was calculated.
    Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1
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    Oxygen Evolution Reaction on a N-Doped Co 0.5 -Terminated Co 3 o 4 (001) Surface
    (De Gruyter Open, 2020-12-01)
    G. A. Kaptagay
    ;
    N.A. Sandibaeva
    ;
    Талгат Муратович Инербаев
    ;
    Yuri A. Mastrikov
    ;
    Eugene A. Kotomin
    Abstract Recent experimental findings suggest that the catalytic activity of Co 3 O 4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co 3 O 4 surface, with varying concentration of the dopant and its spatial distribution around Co oct and Co tet adsorption sites. The overpotential was calculated for two adsorption sites on seven types of N-doped Co 3 O 4 surface. The largest calculated overpotential value for a N-doped surface was ~1V.
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    A THEORETICAL STUDY FROM FIRST PRINCIPLES OF THE MODIFICATION OF BARIUM TITANATE BY CARBON
    (2025-07-14)
    B. M. Satanova
    ;
    Fatima U. Abuova
    ;
    Eugene A. Kotomin
    ;
    Aisulu U. Abuova
    ;
    S. A. Nurkenov
    Structures based on atomic thin carbon and created by combining two or more graphene-like materials with alternating oxide perovskites change the properties of the source materials and a material with new hybrid properties is formed, which in turn will be a prerequisite for the design of Functional Materials and nanostructures. Strong covalent bonds provide the surface stability of 2D crystals, and the connection between the different layers is mediated by Van der Waalst interaction. Heterostructures based on carbon materials and nanostructured ferroelectric perovskites, including barium titanate, ferromagnetic (La2/3Sr1/3MnO3, SrRuO3), alternating metal oxides are promising for the development of new multifunctional materials for memory cells, quantum computer elements, Li-ion battery anodes, photocatalysts, supercapacitors, transistors, sensor materials, solar cells, fuel cells, electrochromic devices. The paper examines the influence of the density functional theory method on the structural and energy properties of the carbon mixture on the surface of BaTiO3, which is theoretically important for catalytic purposes, in combination with the pseudopotential method of plane-waves in basis. Based on the theory of density functionality, the process of adsorption of barium titanate as a result of modification with carbon atoms with a gradual increase in concentration on a TiO2 – terminating (001) surface, pure and doped with carbon atoms, was studied. The most effective locations on the TiO2 – terminating (001) surface were the “top Ti” locations, and the state density was determined when the concentration of carbon was increased in the order of the graphene structure from 0.125 to 0.75 in the distribution of each TiO2, and the width of the Forbidden Zone was reduced by 0.27−2 eV compared to the pure surface for the considered structures. The adsorption energy was −0.5 eV for atomic oxygen adsorbed near the energy efficient location defined for carbon on a clean surface, and −2.12 eV for Molecular. For atomic oxygen adsorbed on a carbon −doped surface, the adsorption energy was reduced by −0.2 eV, and for Molecular − by −0.4 eV.