title: Characterization of Phosphate Species on Hydrated Anatase TiO2 Surfaces.
abstract: The adsorption/interaction of KH2PO4 with solvated (100) and (101) TiO2 anatase surfaces is investigated using periodic DFT calculations in combination with GIPAW NMR calculations and experimental IR and solid state (17)O, and (31)P NMR spectroscopies. A complete and realistic model has been used to simulate the solvent by individual water molecules. The most stable adsorption configurations are characterized theoretically at the atomic scale, and experimentally supported by NMR and IR spectroscopies. It is shown that H2PO4(-) chemisorbs on the (100) and (101) anatase surfaces, preferentially via a bidentate geometry. Dimer (H3P2O7(-)) and trimer (H4P3O10(-)) adsorption models are confronted with monomer adsorption models, in order to rationalize their occurrence.
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, CNRS, UMR 7574, Laboratoire de Chimie de la Matière Condensée de Paris, Collège de France, 11 place Marcelin Berthelot, 75231 Cedex 05 Paris, France.
authors.forename: Frederik
authors.initials: F
authors.lastname: Tielens
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, CNRS, UMR 7574, Laboratoire de Chimie de la Matière Condensée de Paris, Collège de France, 11 place Marcelin Berthelot, 75231 Cedex 05 Paris, France.
authors.forename: Christel
authors.initials: C
authors.lastname: Gervais
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, UMR 7197, Laboratoire de Réactivité de Surface. 3 rue Galilée, F-94200 Ivry-Sur-Seine, France.
authors.forename: Geraldine
authors.initials: G
authors.lastname: Deroy
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, UMR 8220 Laboratoire d'Archéologie Moléculaire et Structurale, 4 Place Jussieu, 75005 Paris, France.
authors.forename: Maguy
authors.initials: M
authors.lastname: Jaber
authors.affiliation: Université Montpellier, ICGM, UMR 5253, 2 Place Eugène Bataillon - CC 1502, 34095 Montpellier CEDEX 5, France.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Stievano
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, CNRS, UMR 7574, Laboratoire de Chimie de la Matière Condensée de Paris, Collège de France, 11 place Marcelin Berthelot, 75231 Cedex 05 Paris, France.|IMPC, Institut des Matériaux de Paris Centre FR2482, 75252 cedex 05 Paris, France.
authors.forename: Cristina
authors.initials: C
authors.lastname: Coelho Diogo
authors.affiliation: Sorbonne Université, UPMC Univ Paris 06, UMR 7197, Laboratoire de Réactivité de Surface. 3 rue Galilée, F-94200 Ivry-Sur-Seine, France.
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Lambert