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The interaction between gaseous uranium dicarbide and graphite is significantfor the safety control and design of Gen-IV nuclear energy system. In thisarticle, the interaction mechanism has been studied using a simplified model ofadsorption of two typical UC2 isomers (linear CUC and symmetric triangularstructures) on graphene based on density functional theory calculations. Theresults reveal strong chemisorption characteristics between the UC2 andgraphene, which is found different from the conventional weak intermolecularinteraction. Interestingly, although the CUC structure can induce a doublesp3-hybridization at the graphene, the most stable adsorption structure isformed by the triangular UC2 adsorbed at the hollow site of the graphene.Further bonding analysis indicates that the U 5f orbitals of the triangular UC2are more active than that in the CUC, providing a larger effective bonding areain the adsorption system. Our calculations are helpful for understanding therole of actinide compounds in adsorption on carbon nanomaterials surface,especially for elucidating the bonding properties of 5f electrons.

Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons