The adsorption of catechol and isonicotinic acid on the TiO2 anatase (101) and rutile (110) surfaces has been studied by means of first-principles molecular dynamics simulations and time-dependent density functional calculations. Our results show that thermal fluctuations induce changes in the position of the molecular levels around the TiO2 valence band edge. For the anatase (101) surface, the alignment of the molecular levels with the TiO2 valence band edge has a significant effect on the absorption spectrum. For rutile (110), instead, the adsorption of catechol and isonicotinic acid induces only a minor sensitization. The sensitization of anatase (101) by catechol and isonicotinic acid can be enhanced by increasing the hybridization between the adsorbed dye and TiO2 states.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films