Effect of rhodium doping for photocatalytic activity of barium titanate
By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (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 b...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-02-01
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| Series: | Optical Materials: X |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590147824000949 |
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| author | G.A. Kaptagay B.M. Satanova A.U. Abuova M. Konuhova Zh.Ye. Zakiyeva U. Zh Tolegen N.O. Koilyk F.U. Abuova |
| author_facet | G.A. Kaptagay B.M. Satanova A.U. Abuova M. Konuhova Zh.Ye. Zakiyeva U. Zh Tolegen N.O. Koilyk F.U. Abuova |
| author_sort | G.A. Kaptagay |
| collection | DOAJ |
| description | By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (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 TiO2 surface compared to the bare surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement. |
| format | Article |
| id | doaj-art-afa9bcd2fb4a4bc0a876a5892da2c8a8 |
| institution | Kabale University |
| issn | 2590-1478 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Optical Materials: X |
| spelling | doaj-art-afa9bcd2fb4a4bc0a876a5892da2c8a82025-02-08T05:01:01ZengElsevierOptical Materials: X2590-14782025-02-0125100382Effect of rhodium doping for photocatalytic activity of barium titanateG.A. Kaptagay0B.M. Satanova1A.U. Abuova2M. Konuhova3Zh.Ye. Zakiyeva4U. Zh Tolegen5N.O. Koilyk6F.U. Abuova7Institute of Physics, Mathematics and Digital Technologies, Kazakh National Women's Teacher Training University, Almaty, KazakhstanDepartment of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, KazakhstanDepartment of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, KazakhstanInstitute of Solid State Physics, University of Latvia, Riga, LatviaDepartment of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, KazakhstanDepartment of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, KazakhstanInstitute of Physics, Mathematics and Digital Technologies, Kazakh National Women's Teacher Training University, Almaty, KazakhstanDepartment of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, Kazakhstan; Corresponding author.By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (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 TiO2 surface compared to the bare surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.http://www.sciencedirect.com/science/article/pii/S2590147824000949ElectrocatalysisPhotocatalysisEnergy storage and conversionElectrode materialsWater splitting |
| spellingShingle | G.A. Kaptagay B.M. Satanova A.U. Abuova M. Konuhova Zh.Ye. Zakiyeva U. Zh Tolegen N.O. Koilyk F.U. Abuova Effect of rhodium doping for photocatalytic activity of barium titanate Optical Materials: X Electrocatalysis Photocatalysis Energy storage and conversion Electrode materials Water splitting |
| title | Effect of rhodium doping for photocatalytic activity of barium titanate |
| title_full | Effect of rhodium doping for photocatalytic activity of barium titanate |
| title_fullStr | Effect of rhodium doping for photocatalytic activity of barium titanate |
| title_full_unstemmed | Effect of rhodium doping for photocatalytic activity of barium titanate |
| title_short | Effect of rhodium doping for photocatalytic activity of barium titanate |
| title_sort | effect of rhodium doping for photocatalytic activity of barium titanate |
| topic | Electrocatalysis Photocatalysis Energy storage and conversion Electrode materials Water splitting |
| url | http://www.sciencedirect.com/science/article/pii/S2590147824000949 |
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