Abstract
Efficient desalination of water continues to be a problem facing the society. Advances in nanotechnology have led to the development of a variety of nanoporous membranes for water purification. Here we show, by performing molecular dynamics simulations, that a nanopore in a single-layer molybdenum disulfide can effectively reject ions and allow transport of water at a high rate. More than 88% of ions are rejected by membranes having pore areas ranging from 20 to 60 Å2. Water flux is found to be two to five orders of magnitude greater than that of other known nanoporous membranes. Pore chemistry is shown to play a significant role in modulating the water flux. Pores with only molybdenum atoms on their edges lead to higher fluxes, which are ∼70% greater than that of graphene nanopores. These observations are explained by permeation coefficients, energy barriers, water density and velocity distributions in the pores.
Highlights
Efficient desalination of water continues to be a problem facing the society
As the diameter of the nanopore approaches the size of the hydrated ions, various types of ions can be rejected by nanoporous membranes promising efficient water desalination
Adding precise functional groups to the edge of nanopores requires complex fabrication[21]; identifying a single-atom-thick membrane with hydrophilic sites can lead to further advances in water desalination technology
Summary
Efficient desalination of water continues to be a problem facing the society. Advances in nanotechnology have led to the development of a variety of nanoporous membranes for water purification. Pores with only molybdenum atoms on their edges lead to higher fluxes, which are B70% greater than that of graphene nanopores. Adding precise functional groups to the edge of nanopores requires complex fabrication[21]; identifying a single-atom-thick membrane with hydrophilic sites can lead to further advances in water desalination technology. A nanopore in a single-layer molybdenum disulfide (MoS2) has been investigated for DNA sequencing and has been shown to provide better results compared with graphene nanopores[9,22]. Theoretical studies of membrane efficiency are important in desalination technology, there are other aspects concerning fabrication and manufacturability of membranes such as large-area synthesis with defect-free, well-defined sealed membranes and precise pore generation that need to be addressed. Combination of these results[9,13,26,27,28,29,30,31,32,33,34,35,36,37] and the recent focus on a single-layer MoS2 fabrication is promising for the large-scale manufacturing of a single-layer MoS2
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