{"title":"Mono-doped (X = S2−, Se2−, and Te2−) and co-doped (Zr4+-X) TiO2 monolayer nanosheet for water splitting: DFT modeling","authors":"Nasim Orangi, Hossein Farrokhpour","doi":"10.1007/s13738-024-03096-6","DOIUrl":null,"url":null,"abstract":"<div><p>The water splitting activity of (111) TiO<sub>2</sub> monolayer nanosheet and its mono and co-doped forms has been investigated by the periodic density functional theory (DFT) calculations. Upon Zr<sup>4+</sup> mono-doping and even increasing the concentration of Zr<sup>4+</sup> dopant, the band gap of the (111) TiO<sub>2</sub> monolayer becomes wider than that of the corresponding pure monolayer (3.9 eV), which reduces the photocatalytic efficiency. Fortunately, (S<sup>2−</sup>, Se<sup>2−</sup>, and Te<sup>2−</sup>) mono-doping and their increased concentration can effectively decrease the band gap by introducing midgap states above the valence band edge for the relevant monolayers. Moreover, the (Zr<sup>4+</sup>-S<sup>2−</sup>), (Zr<sup>4+</sup>-Se<sup>2−</sup>), and (Zr<sup>4+</sup>-Te<sup>2−</sup>) co-doping leads to a narrowed band gap and enhances the visible-light photoactivity of the (111) TiO<sub>2</sub> monolayer. Among considered monolayers, the Te<sup>2−</sup>-doped and (Zr<sup>4+</sup>-Te<sup>2−</sup>) co-doped (111) TiO<sub>2</sub> monolayers are the most desirable photocatalysts for hydrogen generation in this work.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-024-03096-6.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Iranian Chemical Society","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s13738-024-03096-6","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The water splitting activity of (111) TiO2 monolayer nanosheet and its mono and co-doped forms has been investigated by the periodic density functional theory (DFT) calculations. Upon Zr4+ mono-doping and even increasing the concentration of Zr4+ dopant, the band gap of the (111) TiO2 monolayer becomes wider than that of the corresponding pure monolayer (3.9 eV), which reduces the photocatalytic efficiency. Fortunately, (S2−, Se2−, and Te2−) mono-doping and their increased concentration can effectively decrease the band gap by introducing midgap states above the valence band edge for the relevant monolayers. Moreover, the (Zr4+-S2−), (Zr4+-Se2−), and (Zr4+-Te2−) co-doping leads to a narrowed band gap and enhances the visible-light photoactivity of the (111) TiO2 monolayer. Among considered monolayers, the Te2−-doped and (Zr4+-Te2−) co-doped (111) TiO2 monolayers are the most desirable photocatalysts for hydrogen generation in this work.
期刊介绍:
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