Journal of Molecular Liquids
Journal of Molecular Liquids
4 years ago

Computational study on the efficiency of MoS2 membrane for removing arsenic from contaminated water

Computational study on the efficiency of MoS2 membrane for removing arsenic from contaminated water
Molybdenum disulfide (MoS2) was used as a new nanostructure membrane for arsenic removal from contaminated aqueous solution. Three types of MoS2 membrane, with different pore density, were designed to study their permeation properties. The results showed that MoS2 with pores in its center had both high water permeability and high arsenic rejection. By engineering the pores on the surface of MoS2, their water permeability was greatly increased, while their arsenic rejection rate maintained high and no arsenic passed through the MoS2 pore in any of our simulations (100% salt rejection). This property of MoS2 was due to its fish-bone nanostructure and an hourglass shape nanopore wherein the sulfur atoms were located at the edge pore and molybdenum atoms at the pore center. This arrangement of hydrophobic-hydrophilic atoms in the pore caused the water molecules to permeate through this pore with high flux. This performance of the MoS2 was clarified by calculating the potential of the mean force for water molecules and arsenic ions. Therefore, MoS2 with an appropriate pore in its center can be used as a water-pollutant separator.

Publisher URL: www.sciencedirect.com/science

DOI: S0167732217346469

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