Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces
Inerbaev T.M. Abuova A.U. Zakiyeva Z.Y. Abuova F.U. Mastrikov Y.A. Sokolov M. Gryaznov D. Kotomin E.A.
June 2024Multidisciplinary Digital Publishing Institute (MDPI)
Molecules
2024#29Issue 11
In the present work, we investigate the potential of modified barium titanate (BaTiO3), an inexpensive perovskite oxide derived from earth-abundant precursors, for developing efficient water oxidation electrocatalysts using first-principles calculations. Based on our calculations, Rh doping is a way of making BaTiO3 absorb more light and have less overpotential needed for water to oxidize. It has been shown that a TiO2-terminated BaTiO3 (001) surface is more promising from the point of view of its use as a catalyst. Rh doping expands the spectrum of absorbed light to the entire visible range. The aqueous environment significantly affects the ability of Rh-doped BaTiO3 to absorb solar radiation. After Ti→Rh replacement, the doping ion can take over part of the electron density from neighboring oxygen ions. As a result, during the water oxidation reaction, rhodium ions can be in an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of reaction intermediates on the catalyst’s surface, reducing the overpotential value.
electrocatalysis , electrode materials , energy storage and conversion , photocatalysis , water splitting
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Department of Technical Physics, L.N. Gumilyov, Eurasian National University, Astana, 010000, Kazakhstan
Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Science, Moscow, 119991, Russian Federation
Institute of Solid State Physics, University of Latvia, Riga, LV-1063, Latvia
Department of Technical Physics
Vernadsky Institute of Geochemistry and Analytical Chemistry
Institute of Solid State Physics
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