Adsorption of Selected Ions on the Anatase TiO2 (101) Surface: A Density Functional Study

Jacek Piechota (1) , Marta Kinga Bruska (2) , Konrad Szaciłowski (2)

1 ICMM - Interdisciplinary Centre for Materials Modelling [Warsaw]
2 Department of Chemistry

Density functional calculations of adsorption of the F− and OH− ions on the TiO2 anatase (101) surface have been performed. Changes to the electronic properties prior and after adsorption have been investigated. The most profound change in the electronic structure of the anatase surface after adsorption is the diminishing of the band gap of the system. While for the pure (without adsorbents) surface the band gap is 1.77 eV wide, for the modified surface with the F− and OH− ions the band gap widths equal to 0.35 eV and 0.39 eV, respectively. That means the excitation energy after adsorption is over four times smaller than in the case of pure system. Nevertheless, in all the cases studied the anatase surface maintains its semiconducting properties.

Mots clés: Physical Sciences

Jacek Piechota, Marta Kinga Bruska, Konrad Szaciłowski. Adsorption of Selected Ions on the Anatase TiO2 (101) Surface: A Density Functional Study. Molecular Simulation, 2009, 35 (07), pp.567-576. ⟨10.1080/08927020802654088⟩. ⟨hal-00515072⟩