Binding of bi-isonicotinic acid to anatase TiO2 (101)
The interaction between dye and semiconductor is a central aspect of dye-sensitized solar cells. We have in this paper studied the binding of the common ligand bi-isonicotinic acid (4,4'-dicarboxy-2,2'-bipyridine) to TiO2 anatase (101) surfaces by means of quantum chemical calculations. Different adsorption models were studied with carboxyl oxygens binding to surface Ti atoms, and the acidic proto