Effect of rhodium doping for photocatalytic activity of barium titanate
By means of DFT oxygen evolution reaction on Rh-doped BaTiO 3 (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO 2 surface compared to the bare surface. The high overpotential on the bare BaTiO 3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.
Authors
- А. У. Абуова (ORCID: https://orcid.org/0000-0002-0045-7268)
- G. A. Kaptagay (ORCID: https://orcid.org/0000-0001-5586-7339)
- N. Koilyk
- B. M. Satanova
- Ф. У. Абуова (ORCID: https://orcid.org/0000-0001-6903-2084)
- Marina Koņuhova (ORCID: https://orcid.org/0000-0003-0743-5915)
- U. Zh. Tolegen
- Zh. Ye. Zakiyeva
Institutions
- L. N. Gumilyov Eurasian National University (KZ)
- Satbayev University (KZ)
- University of Latvia (LV)
Publication Details
- Journal
- Optical Materials X
- Published
- 2024-11-28
- DOI
- https://doi.org/10.1016/j.omx.2024.100382
- Citations
- 7
- Primary Topic
- Advanced Photocatalysis Techniques
- Type
- article
- Field-Weighted Citation Impact
- 0.72