Ab Initio DFT Study of the Interactions of Americium and Curium Ions with Graphene Oxide.

ABSTRACT: One of the most critical steps in the treatment of spent nuclear fuel is the removal of americium (Am) and curium (Cm) ions from radioactive wastewater. The use of new materials with high surface areas, such as graphene, has been considered a promising solution to this issue. Therefore, understanding the mechanism by which Am and Cm ions are adsorbed onto the graphene surface in aqueous solutions is of paramount importance. In this study, we have investigated 12 complexes formed between americium (Am) and curium (Cm) ions and graphene oxide (GO) using density functional theory (DFT), combined with quasi-relativistic small-core pseudopotentials. The structures, bonding characteristics, and energies of Am-(III) and Cm-(III) complexes with graphene oxide modified by hydroxyl (-OH), carboxyl (

SUBMITTER: Sun N 

PROVIDER: S-EPMC12392023 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature