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First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO 2  2+ ) sorption onto the rutile TiO 2 (110) face, based on plane wave and localised basis sets, are presented. A five layers slab with its most internal layer frozen to bulk positions was found to be a good surface model. In a first step and as reference data for the sorption process, the [UO 2 (H 2 O) n ] 2+  systems, with  n =4 to 6 were studied. Relative solvation energies confirmed that the uranyl ion adopt a pentacoordinated structure in aqueous solution. From localised approach, an overall 0.91 electron transfer from the first hydration shell to the uranyl ion was calculated. Then, a periodic study of the uranyl sorption on a simplified hydroxylated TiO 2 (110) surface model was investigated. The resulting optimised structural parameters, for the three possible adsorption sites, show that the sorbed uranyl ion first coordination shell (saturated by three water molecules) plays an important role to model the adsorption process. Both methodologies (plane waves and localised atomic orbitals) were also used with a cluster model and gave similar results in agreement with experimental data. This first step in the understanding of the uranyl ion sorption onto the simplified hydroxylated TiO 2 (110) surface shows that hydrogen bonds should be included in the model in order to perform a more accurate description of the uranyl ion sorption process. A study with this surface model is currently performed in order to calculate the relative stabilities between the different uranyl adsorption sites and to compare with the experimental data.

Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO 2 (110) face: A DFT periodic and cluster study