The microstructure and properties of GO hydration layers and the effects on the adsorption of UO₂²⁺

Herein we performed molecular dynamics (MD) simulation to investigate the microstructure and formation mechanism of the hydration layers on the surface of graphene oxide (GO) at the molecular level. The results show that high-density hydration layers were formed through hydrogen bonds (H-bonds) on the surface of GO in the aqueous solution. Further analysis indicates that different oxygen-containing functional groups show different hydration abilities. Furthermore, the effect of hydration layers on the UO₂²⁺ adsorption process was also investigated. The hydration layers prevent forming stable contacts between GO surface and UO₂²⁺ during the adsorption process.