<abstract xmlns="http://www.w3.org/1999/xhtml">Synthesis and complex theoretical and experimental studies of Co/TiO2 anatase have been reported. The preparation of Co/TiO2 was carried out by sol-gel method. Distribution of cations among the two tetrahedral and octahedral sites was estimated by analyzing the powder X-ray diffraction patterns by employing Rietveld refinement technique, and the results revealed the existence of tetragonal structure. Band structure and density of states calculations were performed using the first-principles methods. The structural and electronic properties of Co/TiO2 were calculated in the general gradient approximation (GGA). An additional comparison with pure TiO2 anatase allowed us to clarify cobalt doping effect on the electronic structure and the band gap. The band gap of Co/TiO2 was decreased by broadening the valence band as a result of the overlap among Co 3d, Ti 3d, and O 2p states, which made it respond better to visible and solar light.</abstract>

Synthesis and complex theoretical and experimental studies of Co/TiO2 anatase have been reported. The preparation of Co/TiO2 was carried out by sol-gel method. Distribution of cations among the two tetrahedral and octahedral sites was estimated by analyzing the powder X-ray diffraction patterns by employing Rietveld refinement technique, and the results revealed the existence of tetragonal structure. Band structure and density of states calculations were performed using the first-principles methods. The structural and electronic properties of Co/TiO2 were calculated in the general gradient approximation (GGA). An additional comparison with pure TiO2 anatase allowed us to clarify cobalt doping effect on the electronic structure and the band gap. The band gap of Co/TiO2 was decreased by broadening the valence band as a result of the overlap among Co 3d, Ti 3d, and O 2p states, which made it respond better to visible and solar light.

Structural determination of Co/TiO2 nanocomposite: XRD technique and simulation analysis

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural determination of Co/TiO nanocomposite: XRD technique and simulation analysis

Synthesis and complex theoretical and experimental studies of Co/TiO2 anatase have been reported. The preparation of Co/TiO2 was carried out by sol-gel method....

Structural determination of Co/TiO₂ nanocomposite: XRD technique and simulation analysis

Article Category: Research Article

Published Online: Sep 08, 2016

Page range: 534 - 539

Received: Oct 03, 2015

Accepted: May 30, 2016

DOI: https://doi.org/10.1515/msp-2016-0071

Keywords
Rietveld refinement, XRD, band structure, density of states, metal doping TiO

© 2016 F. Mostaghni et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

The structural properties and profile R values for the anatase phase.

Structural determination of Co/TiO2 nanocomposite: XRD technique and simulation analysis

Article Category: Research Article

Published Online: Sep 08, 2016

Page range: 534 - 539

Received: Oct 03, 2015

Accepted: May 30, 2016

DOI: https://doi.org/10.1515/msp-2016-0071

KeywordsRietveld refinement, XRD, band structure, density of states, metal doping TiO

© 2016 F. Mostaghni et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

The structural properties and profile R values for the anatase phase.

Structural determination of Co/TiO₂ nanocomposite: XRD technique and simulation analysis

Keywords
Rietveld refinement, XRD, band structure, density of states, metal doping TiO