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Theoretical study of the modification of the oxide-reducing capacity of titania from selected dopant elements

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Abstract

The positions of the upper edge of the valence band and the lower edge of the conduction band of semiconducting materials such as TiO2 are closely related to the values of the respective oxidation or reduction potentials. The modifications suffered by a material of this type impact on the displacements of the aforementioned bands and thus on the redox potentials. In the present work, anatase and rutile bulk systems are analyzed for how different metallic and nonmetallic dopants located substitutionally where the “@” symbol indicates that the preceding element replaces the element after it or interstitially this position in the network is indicated with the letter “i” affect these potentials. From the analysis of the modifications, consequence of the doping, it can be noted that substitutional doping of nitrogen (N) at the oxygen site (N@O) improves the reduction potential of anatase and doped with interstitial (Ni) that of rutile. On the other hand, for both polymorphs, interstitial iron (Fei) doping has the best oxidant properties, followed by doping with Fe in titanium (Ti) site (Fe@Ti). The latter also has interesting magnetic properties to facilitate the extraction of the titania from the reaction media. The other doping elements studied, vanadium, platinum, silver, carbon and fluorine only improve the oxidation potential but all to a lesser extent than iron.

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Acknowledgements

The authors thank the financial support from the Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) and the Universidad Nacional del Sur (UNS) (PGI: 24/F068). Universidad Tecnológica Nacional, Facultad Regional Bahía Blanca (UTN-FRBB).

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Authors and Affiliations

  1. Grupo de Materiales y Sistemas Catalíticos, Departamento de Física, Instituto de Física del Sur (IFISUR), CONICET, Universidad Nacional del Sur (UNS), Av. Alem 1253, B8000CP, Bahía Blanca, Argentina

    Ana B. Schvval, M. Julia Jiménez, Silvia Fuente, Gabriela F. Cabeza & Cecilia I. N. Morgade

  2. Universidad Tecnológica Nacional, 11 de Abril 461, B8000CP, Bahía Blanca, Argentina

    Silvia Fuente & Cecilia I. N. Morgade

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  1. Ana B. Schvval
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Correspondence to Cecilia I. N. Morgade.

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Schvval, A.B., Jiménez, M.J., Fuente, S. et al. Theoretical study of the modification of the oxide-reducing capacity of titania from selected dopant elements. J Comput Electron 19, 493–506 (2020). https://doi.org/10.1007/s10825-020-01454-0

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