Water desalination with a single-layer MoS2 nanopore

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Water desalination with a single-layer MoS2 nanopore ( water-desalination-with-single-layer-mos2-nanopore )

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ARTICLE Received 15 Apr 2015 | Accepted 9 Sep 2015 | Published 14 Oct 2015 DOI: 10.1038/ncomms9616 OPEN Water desalination with a single-layer MoS2 nanopore Mohammad Heiranian1, Amir Barati Farimani1 & Narayana R. Aluru1 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 B70% greater than that of graphene nanopores. These observations are explained by permeation coefficients, energy barriers, water density and velocity distributions in the pores. 1 Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA. Correspondence and requests for materials should be addressed to N.R.A. (email: aluru@illinois.edu). NATURE COMMUNICATIONS | 6:8616 | DOI: 10.1038/ncomms9616 | www.nature.com/naturecommunications & 2015 Macmillan Publishers Limited. All rights reserved. 1

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