Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments

Pere Miró; Bess Vlaisavljevich; Adria Gil; Peter C Burns; May Nyman; Carles Bo

doi:10.1002/chem.201600390

Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments

Chemistry. 2016 Jun 13;22(25):8571-8. doi: 10.1002/chem.201600390. Epub 2016 May 11.

Authors

Pere Miró¹, Bess Vlaisavljevich², Adria Gil³, Peter C Burns⁴, May Nyman⁵, Carles Bo^{3

6}

Affiliations

¹ Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA. pere.ramirez@northwestern.edu.
² Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA.
³ Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain.
⁴ Department of Civil Engineering and Geological Sciences, University of Notre Dame, South Bend, Indiana, USA.
⁵ Materials Science of Actinides, Department of Chemistry, Oregon State University, Corvallis, Oregon, USA.
⁶ Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Campus Sescelades, Tarragona, Spain.

PMID: 27165671
DOI: 10.1002/chem.201600390

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.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.