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

doi:10.3390/ijms10062633

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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

Jérôme Roques * , Edouard Veilly and Eric Simoni

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

* Author to whom correspondence should be addressed.

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)

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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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