Abstract
The adsorption, on the TiO2 anatase (101) surface of the bi-isonicotinic acid (BINA) molecule has been investigated using density functional theory and a periodic approach. This molecule is of particular interest since it is the ligand used in coordination complexes for photovoltaic applications such as the so-called N3. Three different interaction modes (two bidentate dissociative modes and a monodentate molecular one) have been fully characterized at the geometric, energetic, and electronic levels. A fourth mode, corresponding to a chelating coordination, has been found to be unstable. Electronic properties have been rationalized by analyzing crystalline orbitals, and the effect of coverage and lateral interactions between adsorbates has been also investigated. Our results suggest a bridging bidentate mode as the most stable one, the computed interaction energies being almost additive and directly related to the number of oxygen atoms involved in the interaction between the surface and the BINA molecule...
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