Details

Autor(en) / Beteiligte

• Farrokhpour, Hossein
• Vazifeh, Mehdi
• Najafi Chermahini, Alireza

Titel

Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces

Ist Teil von

• Structural chemistry, 2017-08, Vol.28 (4), p.1151-1162

Ort / Verlag

New York: Springer US

Erscheinungsjahr

2017

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Density functional theory (DFT) method, considering periodic boundary conditions (PBC) and full geometry optimization, was used to study the adsorption of different tautomers of 1,3-thiazol-2-amine on TiO 2 (101) and (001) anatase surfaces. The optimized structures of the tautomers on the surface and their corresponding adsorption energies ( E ad ) were determined. The tautomers were adsorbed on the surfaces mostly through the interaction between Ti atom on the surface and the lone electron pairs of their N, N3, and S atoms. The adsorption of tautomers through their N sites on the surfaces was more favorable compared to N3 and S sites. The adsorption of tautomers on (001) surface was more favorable than their adsorption on (101) surface. The adsorption of 1,3-thiazol-2-amine decreased the band gap of TiO 2 which is favorable for solar cells. Comparison of the calculated total density of states (TDOS) of TiO 2 + adsorbate with that of bare TiO 2 showed the presence of the extra peaks in first band gap of TiO 2 in the valence region which increased the conductivity of the surface. Also, for the adsorption of some tautomers, extra states were seen in the second band gap of TiO 2 between the valence and conduction band of TiO 2 . The adsorption of the tautomers shifted the TDOS of the surface to the lower energy compared to the bare surface and caused a negative shift in the TiO 2 Fermi level. The effect of solvent on the adsorption of the tautomers on the surfaces was also studied.