Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 28, Pages 11673-11678Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp51295a
Keywords
-
Funding
- Academy of Finland [258547]
Ask authors/readers for more resources
The adsorption of perylene equipped with a carboxylic acid anchor on a titanium dioxide anatase (101) surface was studied through density functional theory calculations. The binding of dye molecules, of which organic species are frequently modelled with perylene, is a crucial aspect in the development of efficient dye-sensitized solar cells. Two different monodentate binding modes and a bidentate mode are considered on a clean surface as well as on surfaces with a coadsorbed dissociated water molecule or an oxygen vacancy. It was concluded that monodentate adsorption is favored in all cases. Also, the modifications to the surface considered here have an additive effect on the adsorption energy. The effect of a water molecule is similar to 0.1 eV, while a surface oxygen vacancy increases adsorption energies by 0.6 eV-0.8 eV. Partial and complete deprotonation was discovered in some cases for non-dissociative adsorption geometries, indicating that the hydrogen atom travels between the molecule and the surface.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available