Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane

被引:1
|
作者
Chen, Jinjun [1 ]
Gu, Zonglin [2 ]
Perez-Aguilar, Jose Manuel [3 ]
Luo, Yanbo [1 ]
Tian, Kuifeng [1 ]
Luo, Yuqi [1 ]
机构
[1] Shenzhen Longhua Dist Cent Hosp, Dept Gastrointestinal & Hepatobiliary Surg, 187 Guanlan Rd, Shenzhen 518110, Guangdong, Peoples R China
[2] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225009, Jiangsu, Peoples R China
[3] Meritorious Autonomous Univ Puebla BUAP, Sch Chem Sci, University City 72570, Puebla, Mexico
来源
SCIENTIFIC REPORTS | 2025年 / 15卷 / 01期
基金
中国国家自然科学基金;
关键词
MOF; Heavy metal ion removal; Cu-THQ; Molecular dynamics simulation; FORCE-FIELD; MECHANICS; MOFS;
D O I
10.1038/s41598-024-84308-0
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Two-dimensional (2D) metal-organic frameworks (MOFs) have been extensively utilized across various research areas. However, the application of 2D MOF-based membranes for the removal of heavy metal ions remains largely unexplored, despite their potential as suitable candidates due to their inherent porosity. In this study, we employed molecular dynamics (MD) simulations to investigate the capacity of a typical 2D MOF, Cu-THQ, for the separation of heavy metal ions, including Cd2+, Cu2+, Hg2+, and Pb2+. Our MD results demonstrate that single-layered Cu-THQ MOF membranes exhibit excellent performance in heavy metal ion removal, with nearly 100% ion rejection while also allowing high water permeability. Free energy calculations confirm that water transport through the Cu-THQ membrane is energetically more favorable compared to the transport of heavy metal ions. Further simulations of multilayered Cu-THQ membranes indicate that increasing the number of Cu-THQ MOF layers hinders water molecule transport, resulting in a reduction in water permeability due to a more widespread adsorption, that is primarily driven by electrostatic interactions within the membrane pores. Therefore, our simulations not only identify a promising MOF membrane candidate for efficient heavy metal ion removal but also suggest an optimal MOF construction scheme, which provide beneficial information for future applications in the sieving field.
引用
收藏
页数:11
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