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

authored by

Yasaman Dehhaghi, Ali Kiakojouri, Irmgard Frank, Ebrahim Nadimi

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.

Organisation(s)

Institute of Physical Chemistry and Electrochemistry
Research Group Frank

External Organisation(s)

K.N. Toosi University of Technology

Type

Article

Journal

CHEMPHYSCHEM

Volume

ISSN

1439-4235

Publication date

02.09.2024

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

Electronic version(s)

https://doi.org/10.1002/cphc.202400318 (Access: Open)

BibTeX

@article{1b8942c7da5a42e8a57974803208a731,
title = "Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes",
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",
author = "Yasaman Dehhaghi and Ali Kiakojouri and Irmgard Frank and Ebrahim Nadimi",
note = "Publisher Copyright: {\textcopyright} 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.",
year = "2024",
month = sep,
day = "2",
doi = "10.1002/cphc.202400318",
language = "English",
volume = "25",
journal = "CHEMPHYSCHEM",
issn = "1439-4235",
publisher = "Wiley-VCH Verlag",
number = "17",
}