Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study

doi:10.1016/j.cjche.2025.05.033

Chinese Journal of Chemical Engineering ›› 2025, Vol. 87 ›› Issue (11): 313-322.DOI: 10.1016/j.cjche.2025.05.033

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Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study

Jie Liu, Xiaoyan Tan, Yibo Xu, Zijuan Li, Yanan Xue, Faquan Yu

Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, WIT-Qianjiang Research Institute of Green Chemical Industry, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China

Received:2024-12-17 Revised:2025-04-10 Accepted:2025-05-05 Online:2025-07-18 Published:2025-11-28
Contact: Jie Liu,E-mail:ljie@wit.edu.cn;Faquan Yu,E-mail:fyu@wit.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (22078251, 21706197); the Open Project of Hubei Key Laboratory of Novel Reactor and Green Chemical Technology (NRG202407); the Ministry-of-Education, Key Laboratory for the Synthesis and Application of Organic Functional Molecules (KLSAOFM2511); the Graduate Innovative Fund of Wuhan Institute of Technology (CX2023024).

Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study

Jie Liu, Xiaoyan Tan, Yibo Xu, Zijuan Li, Yanan Xue, Faquan Yu

Hubei Key Laboratory for Novel Reactor and Green Chemistry Technology, WIT-Qianjiang Research Institute of Green Chemical Industry, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China

通讯作者: Jie Liu,E-mail:ljie@wit.edu.cn;Faquan Yu,E-mail:fyu@wit.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (22078251, 21706197); the Open Project of Hubei Key Laboratory of Novel Reactor and Green Chemical Technology (NRG202407); the Ministry-of-Education, Key Laboratory for the Synthesis and Application of Organic Functional Molecules (KLSAOFM2511); the Graduate Innovative Fund of Wuhan Institute of Technology (CX2023024).

Abstract

Abstract: The emerging two-dimensional (2D) membranes offer a promising way to improve the water desalination performance of traditional membranes. MXene/graphene oxide (GO) composite membrane are known for their high separation performance and structural stability. In this study, molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane. The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures, thereby accelerating the water transport in the 2D membrane. The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the steric-hindrance effect induced by the functional groups on the GO surface. Overall, the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability (37.22 × 10^-7 L·m^-1·h^-1·bar^-1, 1 bar = 0.1 MPa) and a salt rejection of 100%. The results could provide theoretical insights for developing 2D membranes for water desalination.

Key words: Two-dimensional membrane, MXene, Graphene oxide, Desalination, Molecular dynamics simulation

摘要： The emerging two-dimensional (2D) membranes offer a promising way to improve the water desalination performance of traditional membranes. MXene/graphene oxide (GO) composite membrane are known for their high separation performance and structural stability. In this study, molecular simulations are performed to investigate the desalination performance of the 2D MXene/GO membrane. The results reveal that the surface of the MXene nanosheet could induce the formation of ordered water structures, thereby accelerating the water transport in the 2D membrane. The higher rejection rate would be found in MXene/GO membrane with a larger GO oxidation degree owing to the steric-hindrance effect induced by the functional groups on the GO surface. Overall, the MXene/GO(20) membrane with the interlayer spacing of 0.9 nm shows the highest water permeability (37.22 × 10^-7 L·m^-1·h^-1·bar^-1, 1 bar = 0.1 MPa) and a salt rejection of 100%. The results could provide theoretical insights for developing 2D membranes for water desalination.

关键词: Two-dimensional membrane, MXene, Graphene oxide, Desalination, Molecular dynamics simulation

Jie Liu, Xiaoyan Tan, Yibo Xu, Zijuan Li, Yanan Xue, Faquan Yu. Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study[J]. Chinese Journal of Chemical Engineering, 2025, 87(11): 313-322.

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Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study

Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study

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