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

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

Updated：2026-02-12

- Mechanistic insights into water desalination through two-dimensional MXene-graphene oxide membranes: A molecular simulation study
- Chinese Journal of Chemical Engineering Vol. 87, Issue 11, Pages: 313-322(2025)
- Affiliations：
  
  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,China,430205
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2025.05.033
  CLC：
- Published：2025
- Accepted：
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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.
DOI：

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. DOI： 10.1016/j.cjche.2025.05.033.

摘要

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.

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