G.A. Kaptagay , B.M. Satanova , A.U. Abuova , M. Konuhova , Zh.Ye. Zakiyeva , U. Zh Tolegen , N.O. Koilyk , F.U. Abuova
{"title":"Effect of rhodium doping for photocatalytic activity of barium titanate","authors":"G.A. Kaptagay , B.M. Satanova , A.U. Abuova , M. Konuhova , Zh.Ye. Zakiyeva , U. Zh Tolegen , N.O. Koilyk , F.U. Abuova","doi":"10.1016/j.omx.2024.100382","DOIUrl":null,"url":null,"abstract":"<div><div>By means of DFT oxygen evolution reaction on Rh-doped BaTiO<sub>3</sub> (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<sub>2</sub> surface compared to the bare surface. The high overpotential on the bare BaTiO<sub>3</sub> surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.</div></div>","PeriodicalId":52192,"journal":{"name":"Optical Materials: X","volume":"25 ","pages":"Article 100382"},"PeriodicalIF":0.0000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Optical Materials: X","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2590147824000949","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/11/28 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"Engineering","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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