Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes

Research output: Contribution to journal › Article › Research › peer review

Authors

  • Yasaman Dehhaghi
  • Ali Kiakojouri
  • Irmgard Frank
  • Ebrahim Nadimi

Research Organisations

External Research Organisations

  • K.N. Toosi University of Technology
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Details

Original languageEnglish
Article numbere202400318
JournalCHEMPHYSCHEM
Volume25
Issue number17
Early online date27 May 2024
Publication statusPublished - 2 Sept 2024

Abstract

Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na + and Cl − permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na + and Cl − permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl − ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na + ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.

Keywords

    Car–Parrinello molecular dynamics, graphene nanopores, hexagonal boron nitride nanopores, partial ion dehydration, structure of water, water desalination

ASJC Scopus subject areas

Cite this

Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. / Dehhaghi, Yasaman; Kiakojouri, Ali; Frank, Irmgard et al.
In: CHEMPHYSCHEM, Vol. 25, No. 17, e202400318, 02.09.2024.

Research output: Contribution to journal › Article › Research › peer review

Dehhaghi Y, Kiakojouri A, Frank I, Nadimi E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. CHEMPHYSCHEM. 2024 Sept 2;25(17):e202400318. Epub 2024 May 27. doi: 10.1002/cphc.202400318
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abstract = "Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na + and Cl − permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na + and Cl − permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl − ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na + ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.",
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T1 - Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes

AU - Dehhaghi, Yasaman

AU - Kiakojouri, Ali

AU - Frank, Irmgard

AU - Nadimi, Ebrahim

N1 - Publisher Copyright: © 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.

PY - 2024/9/2

Y1 - 2024/9/2

N2 - Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na + and Cl − permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na + and Cl − permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl − ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na + ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.

AB - Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na + and Cl − permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na + and Cl − permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl − ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na + ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.

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KW - hexagonal boron nitride nanopores

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