Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study

International Journal of Molecular Sciences

Jérôme Roques¹  Edouard Veilly² 

[1] Université Paris-Sud 11, Institut de Physique Nucléaire, IPNO bât 100, UMR 8608, F-91406 Orsay, France

关键词: surface;    adsorption;    water interaction;    uranyl adsorption;    DFT;    sorption;   

DOI  :  10.3390/ijms10062633

来源: mdpi

【 摘 要 】

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 TiO₂(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 (H₂O) distribution at the interface, the nature of the adsorption site and finally, the surface atoms’ protonation state.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.