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Issue 28, 2013
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A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2

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Abstract

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 ∼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.

Graphical abstract: A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2

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Publication details

The article was received on 27 Mar 2013, accepted on 22 May 2013 and first published on 23 May 2013


Article type: Paper
DOI: 10.1039/C3CP51295A
Citation: Phys. Chem. Chem. Phys., 2013,15, 11673-11678
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    A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2

    S. Ikäläinen and K. Laasonen, Phys. Chem. Chem. Phys., 2013, 15, 11673
    DOI: 10.1039/C3CP51295A

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