This study presents a comparative first-principles investigation of uranium hexafluoride ( \({\textrm{UF}}_{6}\) ) adsorption on two-dimensional group-IV materials—silicene, germanene, and stanene using density functional theory (DFT). The adsorption behavior was systematically analyzed at three distinct sites (P1, P2, P3) by calculating adsorption energies, equilibrium distances, charge transfer, and structural deformations. The results reveal that adsorption strength follows the trend stanene > germanene > silicene. Stanene exhibits the most favorable adsorption energy ( \(-1.680\) eV), the highest charge transfer ( \(-0.676\) e), and the most significant substrate distortion, indicating strong chemisorption driven by enhanced chemical reactivity, lower electronegativity, and larger atomic radius. Density of states (DOS) analysis further confirms the strongest orbital hybridization. These findings demonstrate that stanene is a superior candidate for \({\textrm{UF}}_{6}\) capture and sensing applications compared to its lighter analogues and graphene-based materials.
