Molecular uranyl-peroxide species have rapidly emerged as a unique family of aqueous actinide species. Uranyl ions self-assemble in basic peroxidic media through a myriad of species and reaction pathways to coalesce into a large polyactinide species . The nuclearity and topology of the nanocapsules is largely controlled by the pH, peroxide concentration, and the alkali cations present in solution. We present a density functional theory study aimed at connecting the speciation of the cyclic uranyl-peroxode species [(UO2)4(O2)8-x(OH)2x]8-, [(UO2)5(O2)10-x(OH)2x]10- and [(UO2)6(O2)12-x(OH)2x]12- with experimental knowledge. This is one of the first steps towards the nanoscale control of uranyl-peroxide phases.

Speciation of uranyl-peroxide species: from molecules to nanocapsules

2019 Spring National Meeting

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