Unravelling the selective transport of Co 2+ and Hg 2+ ions through functionalized graphene nanostructures from aqueous nitrate solution: a molecular dynamics simulation study

Key Points

• This study aims to understand how cobalt and mercury ions selectively penetrate functionalized graphene membranes.
• Conducted molecular dynamics (MD) simulations to explore transport mechanisms.
• Investigated interactions between ions and chemically functionalized graphene membranes.
• Focused on selective ion transport from an aqueous nitrate solution.
• Molecular dynamics simulations show distinct penetration mechanisms for Co2+ and Hg2+ ions.
• Functionalized graphene selectively transports Co2+ more efficiently compared to Hg2+.
• Simulations highlight potential applications in ion separation and filtration technologies.