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Quantum-Mechanical Calculations Of Actinyl And Europium Sorption To Graphene Oxide, Edward Helvenston

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Quantum-mechanical calculations were performed to model the interactions of U(VI), Np(V), Pu(VI), and Eu(III) with carboxyl and hydroxyl functional groups of graphene oxide (GO). Models were created for sorption to a single sheet of GO. For U(VI) and Eu(III), models were also created for sorption to two sheets to evaluate the possibility of cation-induced GO aggregation via cation cross-linking of GO sheets. The quantum-mechanical calculations were used to characterize the sorption reactions in terms of energetics and vibrational peak shifts. The calculations performed used Gaussian09 with the B3LYP hybrid functional. Sorption was seen as favorable for all cations considered; the …