Publication: Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface
Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface
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Schiffmann, F., VandeVondele, J., Hutter, J., Wirz, R., Urakawa, A., & Baiker, A. (2010). Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface. Journal of Physical Chemistry C, 114(18), 8398–8404. https://doi.org/10.1021/jp100268r
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In dye-sensitized solar cells, three structurally similar dyes are commonly employed to sensitize anatase nanocrystals, namely, the cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)-ruthenium( II) dye (N3) and its twice deprotonated (N719) and completely deprotonated (N712) forms. Using density functional theory, several possible binding geometries of these dyes are identified on the anatase(101) surface. Computed relative energies show that protonation of the surface can strongly influence the relative stabilities of thes
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- Schiffmann, F
- VandeVondele, J
- Hutter, J
- Wirz, R
- Urakawa, A
- Baiker, A
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Citations
Schiffmann, F., VandeVondele, J., Hutter, J., Wirz, R., Urakawa, A., & Baiker, A. (2010). Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface. Journal of Physical Chemistry C, 114(18), 8398–8404. https://doi.org/10.1021/jp100268r
