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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AB-INITIO CALCULATIONS OF THE RHODIUM-DOPED (001) SURFACE OF THE RHOMBOHEDRAL PHASE BaTiO3
(2024-06-30)
Zh. Ye. Zakiyeva
;
Talgat M. Inerbaev
;
Aisulu U. Abuova
;
Fatima U. Abuova
;
N. A. Merali
The advancement of effective, durable, and economically viable photocatalytic systems aimed at solar-driven water splitting into hydrogen and oxygen represents a strategically vital pathway for future fuel and chemical production from renewable sources. Water splitting is a promising strategy for the sustainable production of renewable hydrogen and for addressing the global energy and environmental crisis. However, the large-scale application of this method is limited by the low efficiency and high cost of solar water splitting systems. The search for economical, efficient, and stable photocatalysts is crucial in the development of solar water splitting technologies. Perovskite-based photocatalysts have recently attracted considerable attention for use in solar water splitting processes due to their simple structure and flexible composition. BaTiO3 is a promising photocatalyst because of its adjustable electronic structure. Initially considered a poor photocatalyst due to its wide band gap, this material has become the focus of various strategies aimed at reducing the band gap. In this paper, we study the effect of Rh doping on the electronic structure of the (001) BaTiO3 perovskite surface. Theoretical results show that Rh atoms can occupy both sites simultaneously, or only Ti sites, or Ba sites. The electronic structure was modeled for two conditions. When Rh atoms occupy one Ba position and one Ti position, the electronic structure shows the presence of an acceptor level within the band gap above the Fermi level, effectively reducing the band gap of the material.
Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1
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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.
Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1

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