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Self‐Assembly of Uranyl–Peroxide Nanocapsules in Basic Peroxidic Environments |
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| Authors: | Dr. Pere Miró Dr. Bess Vlaisavljevich Dr. Adria Gil Dr. Peter C. Burns Dr. May Nyman Dr. Carles Bo |
| Affiliation: | 1. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA;2. Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain;3. Department of Civil Engineering and Geological Sciences, University of Notre Dame, South Bend, Indiana, USA;4. Materials Science of Actinides, Department of Chemistry, Oregon State University, Corvallis, Oregon, USA;5. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Campus Sescelades, Tarragona, Spain |
| Abstract: | A wide range of uranyl–peroxide nanocapsules have been synthesized using very simple reactants in basic media; however, little is known about the process to form these species. We have performed a density functional theory study of the speciation of the uranyl ions under different experimental conditions and explored the formation of dimeric species via a ligand exchange mechanism. We shed some light onto the importance of the excess of peroxide and alkali counterions as a thermodynamic driving force towards the formation of larger uranyl–peroxide species. |
| Keywords: | counterions density functional theory nanocapsules peroxides uranyl |