Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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Автор: search.filters.author.Талгат Муратович ИнербаевТема: search.filters.subject.barium titanate

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    DFT studies of BaTiO3
    (2023-06-30)
    Талгат Муратович Инербаев
    ;
    Zh. Ye. Zakiyeva
    ;
    Fatima U. Abuova
    ;
    Aisulu U. Abuova
    ;
    S. A. Nurkenov
    The structure of stable phases is investigated using first-principle calculations based on the functionals: LDA, GGA and newly developed general-purpose heavily constrained and appropriately normalized meta GGAfunctional (SCAN). The purpose of this study is to theoretically study the atomic displacements and band gap of the cubic, tetragonal, orthorhombic, rhombohedral perovskite phases for the comparison LDA, GGA-PBE and meta-GGA functionals using the density functional theory method. The obtained data of the density of states (DOS) showed that the values of the band gap energies are underestimated, and the DOS values show that the upper part (valence band) mainly consists of O 2p orbitals, the lower part (conduction band) consists of Ti 3d orbitals. The rhombohedral phase has a mixed composition of Ti states in the conduction band with a greater degree of 3dz2 than 3dxy. The values of the energies of the band gap (Egap) and the density of states show reasonable agreement with experimental and theoretical data. The LDA functional and, to a lesser extent, the GGA - PBE functional can also provide fairly accurate information about atomic displacements in these crystals. The values calculated by the SCAN functional do not differ much from the GGA and LDA functionals.
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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.