In this work, the adsorption properties of uranyl ions (UO2) on the surfaces of two-dimensional metallic materials Sb, LDH, and NiAl-LDH/Sb are investigated using density functional theory (DFT). The computational results show that LDH/Sb has the best adsorption performance for UO2. The electronic structure, charge transfer, and electronic localization function analyses reveal that UO2 undergoes electronic orbital coupling with Ni and Sb of LDH/Sb and transfers the highest number of charges among the three substrates, which enables its stable adsorption. The dependence of adsorption rate on te...
