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Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces.
Inerbaev, Talgat M; Abuova, Aisulu U; Zakiyeva, Zhadyra Ye; Abuova, Fatima U; Mastrikov, Yuri A; Sokolov, Maksim; Gryaznov, Denis; Kotomin, Eugene A.
Afiliación
  • Inerbaev TM; Department of Technical Physics, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan.
  • Abuova AU; Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Science, 119991 Moscow, Russia.
  • Zakiyeva ZY; Department of Technical Physics, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan.
  • Abuova FU; Department of Technical Physics, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan.
  • Mastrikov YA; Department of Technical Physics, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan.
  • Sokolov M; Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia.
  • Gryaznov D; Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia.
  • Kotomin EA; Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia.
Molecules ; 29(11)2024 Jun 06.
Article en En | MEDLINE | ID: mdl-38893580
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: Kazajstán Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: Kazajstán Pais de publicación: Suiza