Int. J. Mol. Sci. 2009, 10(6), 2633-2661; doi:10.3390/ijms10062633
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Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study

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Received: 20 May 2009; in revised form: 25 May 2009 / Accepted: 1 June 2009 / Published: 4 June 2009
(This article belongs to the Special Issue Application of Density Functional Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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 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.
Keywords: surface; adsorption; water interaction; uranyl adsorption; DFT; sorption
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MDPI and ACS Style

Roques, J.; Veilly, E.; Simoni, E. Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study. Int. J. Mol. Sci. 2009, 10, 2633-2661.

AMA Style

Roques J, Veilly E, Simoni E. Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study. International Journal of Molecular Sciences. 2009; 10(6):2633-2661.

Chicago/Turabian Style

Roques, Jérôme; Veilly, Edouard; Simoni, Eric. 2009. "Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study." Int. J. Mol. Sci. 10, no. 6: 2633-2661.

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