This work simulates radionuclides enrichment and separation from radioactive wastewater through functionalised porous graphene oxide (PGO) with a six-membered ring hole structure and hydroxyl (-OH) functional groups, using density functional theory (DFT). Cs, Ag, and Co in particular are selected for theoretical simulations in order to better understand the separation mechanism from the radioactive wastewater. The results demonstrate that, except for Co, the adsorption energy of nuclides on PGO membranes is higher than on perfect graphene membranes, and that the adsorption of Ag shifts from ph...
