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Phosphonic acid (H 3 PO 3 ) is a candidate as an anchor group that can be used to bind a wide range of molecules to TiO 2 surfaces, with practical applications for example in dye-sensitized solar cells. Adsorption geometries and energies of H 3 PO 3 on the TiO 2 anatase (101) surface have therefore been investigated using quantum-chemical periodic hybrid...
Bi-isonicotinic acid adsorption on rutile TiO 2 (110) surfaces has been studied using periodic first principles density functional calculations. The geometry of a dissociatively bridge-bonded adsorbate has been optimized, and the influence of the position of the dissociated protons on the surface examined. The results are in agreement with published experimental information on the adsorption...
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