dc.contributor.author | Opoku, Francis | |
dc.contributor.author | Van Sittert, Cornelia Gertina Catharina Elizabeth | |
dc.contributor.author | Govender, Krishna Kuben | |
dc.contributor.author | Govender, Penny Poomani | |
dc.date.accessioned | 2017-11-06T07:08:43Z | |
dc.date.available | 2017-11-06T07:08:43Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Opoku, F. et al. 2018. Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S-doped TiO2 anatase within the DFT + U approach. International journal of quantum chemistry, 118(5): e25505. [https://doi.org/10.1002/qua.25505] | en_US |
dc.identifier.issn | 0020-7608 | |
dc.identifier.issn | 1097-461X (Online) | |
dc.identifier.uri | http://hdl.handle.net/10394/26028 | |
dc.identifier.uri | https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25505 | |
dc.identifier.uri | https://doi.org/10.1002/qua.25505 | |
dc.description.abstract | Although TiO2 is an efficient photocatalyst, its large band gap limits its photocatalytic activity only
to the ultraviolet region. An experimentally synthesized ternary Fe/C/S-doped TiO2 anatase
showed improved visible light photocatalytic activity. However, a theoretical study of the underlying
mechanism of the enhanced photocatalytic activity and the interaction of ternary Fe/C/Sdoped
TiO2 has not yet been investigated. In this study, the defect formation energy, electronic
structure and optical property of TiO2 doped with Fe, C, and S are investigated in detail using the
density functional theory 1 U method. The calculated band gap (3.21 eV) of TiO2 anatase agree
well with the experimental band gap (3.20 eV). The defect formation energy shows that the coand
ternary-doped systems are thermodynamically favorable under oxygen-rich condition. Compared
to the undoped TiO2, the absorption edge of the mono-, co-, and ternary-doped TiO2 is
significantly enhanced in the visible light region. We have shown that ternary doping with C, S,
and Fe induces a clean band structure without any impurity states. Moreover, the ternary Fe/C/Sdoped
TiO2 exhibit an enhanced photocatalytic activity, a smaller band gap and negative formation
energy compared to the mono- and co-doped systems. Moreover, the band edges of Fe/C/Sdoped
TiO2 align well with the redox potentials of water, which shows that the ternary Fe/C/Sdoped
TiO2 is promising photocatalysts to split water into hydrogen and oxygen. These findings
rationalize the available experimental results and can assist the design of TiO2-based photocatalyst
materials | en_US |
dc.language.iso | en | en_US |
dc.publisher | Wiley | en_US |
dc.subject | DFT+U method | en_US |
dc.subject | Formation energy | en_US |
dc.subject | Photocatalysis | en_US |
dc.subject | TiO2 anatase | en_US |
dc.subject | Water splitting | en_US |
dc.title | Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S-doped TiO2 anatase within the DFT + U approach | en_US |
dc.type | Article | en_US |
dc.contributor.researchID | 10073817 - Van Sittert, Cornelia Gertina Catharina Elizabeth | |