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Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets:
Jafar Azamat1, Batoul Shirforush Sattary1, Alireza Khataee1
1Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471 Tabriz, Iran.
Abstract:
A computer simulation was performed to investigate the removal of Zn(2+) 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.
