Skip to Main content Skip to Navigation
Journal articles

Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

Abstract : The uranyl cation UO22+ adsorption on the basal face of gibbsite is studied via Car-Parrinello molecular dynamics. In a first step, we study the water sorption on a gibbsite surface. Three different sorption modes are observed and their hydrogen bond patterns are, respectively, characterized. Then we investigate the sorption properties of an uranyl cation, in the presence of water. In order to take into account the protonation state of the (001) gibbsite face, both a neutral (001) face and a locally deprotonated (001) face are modeled. In the first case, three adsorbed uranyl complexes (1 outer sphere and 2 inner spheres) with similar stabilities are identified. In the second case, when the gibbsite face is locally deprotonated, two adsorbed complexes (1 inner sphere and 1 outer one) are characterized. The inner sphere complex appears to be the most strongly linked to the gibbsite face.
Document type :
Journal articles
Complete list of metadata

http://hal.in2p3.fr/in2p3-00763583
Contributor : Sophie Heurteau <>
Submitted on : Tuesday, December 11, 2012 - 10:39:27 AM
Last modification on : Thursday, June 17, 2021 - 3:47:02 AM

Identifiers

Citation

S. Lectez, J. Roques, M. Salanne, E. Simoni. Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface. Journal of Chemical Physics, American Institute of Physics, 2012, 137, pp.154705. ⟨10.1063/1.4758935⟩. ⟨in2p3-00763583⟩

Share

Metrics

Record views

201