Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

Постоянный URI для этого сообществаhttps://cris.qyzpu.kz/handle/123456789/1

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Тема: search.filters.subject.oxygen evolution reaction

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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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    Effect of rhodium doping for photocatalytic activity of barium titanate
    (Elsevier BV, 2024-11-28)
    G. A. Kaptagay
    ;
    B. M. Satanova
    ;
    Aisulu U. Abuova
    ;
    Marina Koņuhova
    ;
    Zh. Ye. Zakiyeva
    By means of DFT oxygen evolution reaction on Rh-doped BaTiO 3 (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO 2 surface compared to the bare surface. The high overpotential on the bare BaTiO 3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.
    Цитирования (OpenAlex) 7Цитирования (OpenCitations) 3
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    EFFECT OF Rh DOPING ON THE ACTIVITY OF THE OXYGEN RELEASE REACTION ON BaTiO3(001) SURFACES
    (2025-04-01)
    Aisulu U. Abuova
    ;
    Ulzhan Zh. Tolegen
    ;
    Fatima U. Abuova
    ;
    Талгат Муратович Инербаев
    ;
    S. A. Nurkenov
    Photoinduced splitting of water using photocatalysts in the form of nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate the potential of modified barium titanate (BaTiO3), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, to develop effective electrocatalysts for water oxidation using first-principles calculations. It has been shown that the BaTiO3(001) surface terminated with TiO2 is more promising in terms of its use as a catalyst. After replacing Ti with Rh, the dopant ion can take over part of the electron density from neighboring oxygen ions. As a result, during the oxidation reaction of water, rhodium ions can be in an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of the reaction intermediates on the surface of the catalyst, reducing the excess potential.