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The lanthanide elements have well-documented similarities in their chemicalbehavior, which makes the valuable trivalent lanthanide cations (Ln(III))particularly difficult to separate from each other in water. In this work, weapply ab initio molecular dynamics simulations to compare the free energies(Delta G(ads)) associated with the adsorption of lanthanide cations to silicasurfaces at a pH condition where SiO- groups are present. The predicted DeltaG(ads) for lutetium (Lu(III)) and europium (Eu(III)) are similar withinstatistical uncertainties; this is in qualitative agreement with our batchadsorption measurements on silica. This finding is remarkable because the twocations exhibit hydration free energies (Delta G(hyd}) that differ by >2 eV,different hydration numbers, and different hydrolysis behavior far from silicasurfaces. We observe that the similarity in Lu(III) and Eu(III) Delta G(ads) isthe result of a delicate cancellation between the difference in Eu(III) andLu(III) hydration (Delta G(hyd})), and their difference in binding energies tosilica. We propose that disrupting this cancellation at the two end points,either for adsorbed or completely desorbed lanthanides (e.g., viananoconfinment or mixed solvents), will lead to effective Ln separation.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Interplay of Physically Different Properties Leading to Challenges in  Separating Lanthanide Cations -- an Ab Initio Molecular Dynamics and  Experimental Study