Impact of Surface Defects on the Binding Strength of Anticorrosion 2D Nanomaterial Surface Coatings for UO₂

Protection against surface corrosion is essential for ensuring the reliability and long-term durability of uranium materials. Atomically thin two-dimensional (2D) nanomaterials, known for their unique chemical inertness, are particularly promising as anticorrosion coatings. The representative 2D nanomaterials from different classes (insulator, semimetal, semiconductor, and conductor), including BN, graphene, MoSe 2, MoS 2, and oxygen-passivated Ti 2 C layers (Ti 2 CO 2 and Ti 2 CO), were selected to investigate their interactions with the UO 2 (111) surface using quantum mechanical calculations. Our results show that graphene and h-BN exhibit physical adsorption with the lowest binding energies, less than 1.0 J/m 2 . In contrast, MoS 2 and MoSe 2 demonstrate chemical adsorption in the range of 1.0 to 1.5 J/m 2 . The highest binding energy of 1.7 and 3.1 J/m 2 was predicted for Ti 2 C-based MXenes (Ti 2 CO 2 and Ti 2 CO, respectively). These results establish the MXene class as the most promising coating for UO 2 among the 2D materials considered. It is worth noting that surface defects, whether induced by oxidation or reduction, can influence the strength of the coating, with the primary determinant being the nature of the 2D nanomaterial.