Molecular understanding of charge effect on desalination performance in lamellar MoS2 membranes

Junhui Yao; Chen Chen; Jing Zhang; Li Zhang; Wei Zhang; Jia-Wei Shen; Lijun Liang

doi:10.1039/d2cp02145e

Molecular understanding of charge effect on desalination performance in lamellar MoS₂ membranes

Phys Chem Chem Phys. 2022 Nov 9;24(43):26879-26889. doi: 10.1039/d2cp02145e.

Authors

Junhui Yao¹, Chen Chen¹, Jing Zhang¹, Li Zhang¹, Wei Zhang¹, Jia-Wei Shen², Lijun Liang³

Affiliations

¹ Department of Chemistry, Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province. Zhejiang Sci-Tech University, Hangzhou, 310018, P. R. China. lizhang@zstu.edu.cn.
² School of Pharmacy, Hangzhou Normal University, Hangzhou, 310016, P. R. China. shen.jiawei@hotmail.com.
³ College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, 310018, P. R. China.

PMID: 36317582
DOI: 10.1039/d2cp02145e

Abstract

Due to its advantages of superior oxidation resistance, excellent chemical stability and non-toxicity, molybdenum disulfide (MoS₂) has shown prospects in seawater desalination applications. In this manuscript, molecular dynamics (MD) simulation has been employed to explore the effect of charge distribution in MoS₂ nanosheets on the desalination performance of the lamellar MoS₂ membrane. It is found that the model considering the atomic charge better describes the transport behavior of salt solution in the membranes. The water flux passing through the lamellar MoS₂ membrane would be influenced little by the atomic charges in the MoS₂ nanosheet. The lamellar MoS₂ membrane considering the atomic charge distribution shows a screening effect between Na⁺ and Cl^- ions.