Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO 3 (001) Surfaces.
In: Molecules, Jg. 29 (2024-06-01), Heft 11, S. 2707-2721
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Zugriff:
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. [ABSTRACT FROM AUTHOR]
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Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO 3 (001) Surfaces.
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Autor/in / Beteiligte Person: | Inerbaev, Talgat M. ; Abuova, Aisulu U. ; Zakiyeva, Zhadyra Ye. ; Abuova, Fatima U. ; Mastrikov, Yuri A. ; Sokolov, Maksim ; Gryaznov, Denis ; Kotomin, Eugene A. |
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Zeitschrift: | Molecules, Jg. 29 (2024-06-01), Heft 11, S. 2707-2721 |
Veröffentlichung: | 2024 |
Medientyp: | academicJournal |
ISSN: | 1420-3049 (print) |
DOI: | 10.3390/molecules29112707 |
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