Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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Автор: search.filters.author.Zh. Ye. ZakiyevaТема: search.filters.subject.photocatalysis

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    Тип записи:Публикация,
    EFFECT OF Rh-DOPING ON THE OPTICAL ABSORPTION OF THE (001) BaTiO3 SURFACE
    (2024-06-30)
    Zh. Ye. Zakiyeva
    ;
    Talgat M. Inerbaev
    ;
    Aisulu U. Abuova
    ;
    Fatima U. Abuova
    ;
    S. A. Nurkenov
    Barium titanate is one of the most studied perovskite materials due to its substitution ability at both nodes of the crystal lattice, high dielectric constant, and stability. It has many outstanding characteristics, especially ferroelectric and dielectric properties, which can be improved by alloying, making this material suitable for a wide range of applications. In this paper, the effect of Rh doping on the structural, optical properties and electronic density of states of this compound is investigated. According to our calculations, Rh doping is a method that helps to increase the ability of BaTiO3 to absorb more light and reduce the excess potential required for water oxidation. Calculations of the electronic density of states were carried out using the hybrid functional HSE06. The analysis of optical properties was performed on the basis of matrix elements with a transient dipole moment. Studies have confirmed that the (001) BaTiO3 surface with terminated TiO2 has significant potential for use as a catalyst. Rh doping leads to an expansion of the spectrum of absorbed light over the entire visible range.
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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