title: Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations.
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.
authors.affiliation: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471 Tabriz, Iran.
authors.forename: Jafar
authors.initials: J
authors.lastname: Azamat
authors.affiliation: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471 Tabriz, Iran.
authors.forename: Batoul Shirforush
authors.initials: BS
authors.lastname: Sattary
authors.affiliation: Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471 Tabriz, Iran. Electronic address: a_khataee@tabrizu.ac.ir.
authors.forename: Alireza
authors.initials: A
authors.lastname: Khataee
authors.affiliation: School of Mechanical Engineering, Yeungnam University, 712-749 Gyeongsan, South Korea. Electronic address: swjoo@yu.ac.kr.
authors.forename: Sang Woo
authors.initials: SW
authors.lastname: Joo
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002413:Cations, Divalent; D060766:Drinking Water / Q000737:chemistry; D006108:Graphite / Q000737:chemistry*; D006801:Humans; D006860:Hydrogen Bonding; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D013816:Thermodynamics; D062065:Wastewater / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000302:isolation & purification*; D018508:Water Purification; D015032:Zinc / Q000302:isolation & purification*
chemical_list: D001896:Boron Compounds; D002413:Cations, Divalent; D060766:Drinking Water; D006108:Graphite; D062065:Wastewater; D014874:Water Pollutants, Chemical; D015032:Zinc; C017282:boron nitride
keywords: Boron nitride nanosheet; Graphene; Heavy metal; Nanostructured membrane; Potential of mean force