TY - JOUR

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.

KW - Car–Parrinello molecular dynamics

KW - graphene nanopores

KW - hexagonal boron nitride nanopores

KW - partial ion dehydration

KW - structure of water

KW - water desalination

UR - http://www.scopus.com/inward/record.url?scp=85198448464&partnerID=8YFLogxK

U2 - 10.1002/cphc.202400318

DO - 10.1002/cphc.202400318

M3 - Article

VL - 25

JO - CHEMPHYSCHEM

JF - CHEMPHYSCHEM

SN - 1439-4235

IS - 17

M1 - e202400318

ER -