Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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    Тип записи:Публикация,
    First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface
    (Elsevier BV, 2020-01-01)
    G. A. Kaptagay
    ;
    Talgat M. Inerbaev
    ;
    Abdirash T. Akilbekov
    ;
    N. O. Koilyk
    ;
    Aisulu U. Abuova
    Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1
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    Тип записи:Публикация,
    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.
    Цитирования (OpenAlex) 1
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    ЭНЕРГОЭФФЕКТИВНОСТЬ ФТОР ДОПИРОВАННОЙ (100) ПОВЕРХНОСТИ Co 3 O 4 ДЛЯ РАСЩЕПЛЕНИЯ ВОДЫ
    (2021-03-22)
    Г. A. Қаптағай
    ;
    Yuri A. Mastrikov
    ;
    Б. Керимбек
    We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co 3 O 4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co 3 O 4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.
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    FeMnO3: Synthesis, Morphology, Dielectric Properties, and Electrochemical Behavior Toward HER by LSV
    (Multidisciplinary Digital Publishing Institute, 2026-02-27)
    Mukhametkali Musagalievich Mataev
    ;
    Zamira Sarsenbaeva
    ;
    Marzhan Nurbekova
    ;
    Ramachandran Krishnamoorthy
    ;
    Bahadır Keskin
    This paper presents a comprehensive investigation into the synthesis, morphological characteristics, electrical conductivity, dielectric behavior, and electrocatalytic activity of perovskite-structured iron manganite (FeMnO3), with a specific focus on its performance in the hydrogen evolution reaction (HER). FeMnO3(FMO) nanoparticles (NPs) were synthesized using a sol–gel-type Pechini method and characterized by X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), and field-emission scanning electron microscopy combined with energy-dispersive X-ray spectroscopy (FESEM-EDS). XRD analysis confirmed the formation of a crystalline structure with cubic symmetry assigned to the Ia-3 space group, with an average crystallite size of 52.47 nm. FESEM images revealed a relatively uniform morphology with an average particle diameter of 55.84 nm. The redox and oxidation states of Fe and Mn can be studied by temperature-programmed oxidation (TPO-O2) in order to understand oxygen uptake and metal oxidation processes occurring within the FMO lattice. The dielectric constant, dielectric loss, electric modulus and electrical conductivity were calculated as a function of frequency and temperature using a Novocontrol Alpha-A broadband dielectric spectrometer (Novocontrol system) coupled with the LCR-800 precision meter. The dielectric data reveal that the FMO has semiconducting behavior with dominant charge- or ionic-relaxation processes. The electrocatalytic activity toward the HER was evaluated using linear sweep voltammetry (LSV), with the working electrode modified by an FMO catalyst ink. The material exhibited significant catalytic activity within the HER potential range, and an increase in the number of cycles led to stabilized current and enhanced hydrogen evolution. These results highlight the stability of FeMnO3 for hydrogen generation.