Жарияланымдар / Публикации

Постоянный URI для этого сообществаhttps://cris.qyzpu.edu.kz/handle/123456789/2

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Язык: search.filters.language.АнглийскийТема: search.filters.subject.overpotential

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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.
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    Тип записи:Публикация,
    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