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Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces

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dc.contributor.author Inerbaev, Talgat M.
dc.contributor.author Abuova, Aisulu U.
dc.contributor.author Zakiyeva, Zhadyra Ye.
dc.contributor.author Abuova, Fatima U.
dc.contributor.author Mastrikov, Yuri A.
dc.contributor.author Sokolov, Maksim
dc.contributor.author Gryaznov, Denis
dc.contributor.author Kotomin, Eugene A.
dc.date.accessioned 2024-09-11T07:36:27Z
dc.date.available 2024-09-11T07:36:27Z
dc.date.issued 2024
dc.identifier.citation Inerbaev, T.M.; Abuova, A.U.; Zakiyeva, Z.Y.; Abuova, F.U.; Mastrikov, Y.A.; Sokolov, M.; Gryaznov, D.; Kotomin, E.A. Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces. Molecules 2024, 29, 2707. https://doi.org/10.3390/ molecules29112707 ru
dc.identifier.issn 1420-3049
dc.identifier.other doi.org/10.3390/molecules29112707
dc.identifier.uri http://rep.enu.kz/handle/enu/16198
dc.description.abstract 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. ru
dc.language.iso en ru
dc.publisher Molecules ru
dc.relation.ispartofseries Volume 29;Issue 11
dc.subject electrocatalysis ru
dc.subject photocatalysis ru
dc.subject energy storage and conversion ru
dc.subject electrode materials ru
dc.subject water splitting ru
dc.title Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces ru
dc.type Article ru


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