NNC RK Bulletin

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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.
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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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