Theoretical investigation of the uranyl ion sorption on the rutile TiO2(110) face.

@article{Perron2008TheoreticalIO,
  title={Theoretical investigation of the uranyl ion sorption on the rutile TiO2(110) face.},
  author={Hadrien Perron and J{\'e}r{\^o}me Roques and Christophe Domain and Romuald Drot and {\'E}ric Simoni and Hubert Catalette},
  journal={Inorganic chemistry},
  year={2008},
  volume={47 23},
  pages={10991-7}
}
Canister integrity and radionuclide retention is of first importance for assessing the long-term safety of nuclear waste stored in engineered geologic depositories. Uranyl ion sorption on the TiO(2) rutile (110) face is investigated using periodic density functional theory (DFT) calculations. From experimental observations, only two uranyl surface complexes are observed and characterized. When the pH increases (from 1.5 to 4.5), the relative ratios of these two surface complexes are modified… CONTINUE READING