Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations

• Separation of Zn2+ ions from water using graphene and boron nitride nanosheets.
• Molecular dynamics simulation of the separation process of a heavy metal.
• Evaluations of RDFs and PMF of the Zn2+ ions.

A computer simulation was performed to investigate the removal of Zn2+ as a heavy metal from aqueous solution using the functionalized pore of a graphene nanosheet and boron nitride nanosheet (BNNS). The simulated systems were comprised of a graphene nanosheet or BNNS with a functionalized pore containing an aqueous ionic solution of zinc chloride. In order to remove heavy metal from an aqueous solution using the functionalized pore of a graphene nanosheet and BNNS, an external voltage was applied along the z-axis of the simulated box. For the selective removal of zinc ions, the pores of graphene and BNNS were functionalized by passivating each atom at the pore edge with appropriate atoms. For complete analysis systems, we calculated the potential of the mean force of ions, the radial distribution function of ion–water, the residence time of ions, the hydrogen bond, and the autocorrelation function of the hydrogen bond.

The simulated system: the size of the box is 30 × 30 × 60 Å3. The graphene or boron nitride nanosheet is located in the middle of simulation box (red represents O, white is H, yellow is Zn2+, and green is Cl−). (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article.)Figure optionsDownload high-quality image (236 K)Download as PowerPoint slide