Periodic density functional theory investigation of the uranyl ion sorption on the TiO2 rutile (110) face

摘要

Periodic density functional theory calculations have been performed in order to study the uranyl ion sorption on the TiO2 rutile (110) face. From experimental measurements, two uranyl surface complexes have been observed and the two corresponding sorption sites have been identified. However, from a crystallographic point of view, three different sorption sites can be considered on this face. The corresponding three surface bidentate complexes were modeled and optimized, and their relative energies were calculated. Only 5 kJ/mol separates the two most stable structures, which correspond to the experimental ones. The third surface complex is nearly 10 kJ/mol less stable, in agreement with the fact that it was not observed experimentally.