Actinide molecular metal oxides are a family of clusters composed of a variable number of An(IV) centers connected through a network of oxygen and hydroxide ligands with many potential applications in nuclear waste reprocessing and environmental remediation. However, our knowledge regarding the aqueous speciation of actinide ions and their preferred nucleation pathway to form high nuclearity clusters is limited compared to their transition metal counterparts. Here, we present a computational study on the speciation and nucleation of actinide ions in aqueous media in the presence of inner sphere ligands such as chloride, nitrate, solvent molecules, and zwitterionic glycine ligands. Both olation and oxolation reaction pathways were studied towards the formation of dimeric intermediates, shedding some light onto the complexity surrounding their formation and key importance towards the formation of larger nuclearity aggregates.

Aqueous speciation and nucleation of tetravalent actinides

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