title: Periodic density functional theory investigation of the uranyl ion sorption on three mineral surfaces: a comparative study.
abstract: Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mineral surfaces has thus been undertaken in order to point out the influence of surface composition on the adsorption mechanism(s). Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the TiO(2)(110), Al(OH)(3)(001) and Ni(111) surfaces. This study has clearly shown that three parameters play an important role in the uranyl adsorption mechanism: the solvent (H(2)O) distribution at the interface, the nature of the adsorption site and finally, the surface atoms' protonation state.
authors: Université Paris-Sud 11, Institut de Physique Nucléaire, IPNO bât 100, UMR 8608, F-91406 Orsay, France.
authors: Jérôme
authors: J
authors: Roques
authors: Université Paris-Sud 11, Institut de Physique Nucléaire, IPNO bât 100, UMR 8608, F-91406 Orsay, France.
authors: Edouard
authors: E
authors: Veilly
authors: Université Paris-Sud 11, Institut de Physique Nucléaire, IPNO bât 100, UMR 8608, F-91406 Orsay, France.
authors: Eric
authors: E
authors: Simoni
mesh_terms: D000327:Adsorption; D000536:Aluminum Hydroxide / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D009532:Nickel / Q000737:chemistry*; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*; D017974:Uranium Compounds / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D017974:Uranium Compounds; D014867:Water; C009495:titanium dioxide; D000536:Aluminum Hydroxide; D009532:Nickel; D014025:Titanium