The effect of D-spacing on the ion selectivity performance of MXene membrane

Arshadi, F; Mohammad, M; Hosseini, E; Ahmadi, H; Asadnia, M; Orooji, Y; Korayem, AH; Noorbakhsh, A; Razmjou, A

The effect of D-spacing on the ion selectivity performance of MXene membrane

Arshadi, F Mohammad, M Hosseini, E Ahmadi, H Asadnia, M Orooji, Y Korayem, AH Noorbakhsh, A Razmjou, A

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Publisher:: Elsevier BV
Publication Type:: Journal Article
Citation:: Journal of Membrane Science, 2021, 639, pp. 119752-119752
Issue Date:: 2021-12-01

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Field	Value	Language
dc.contributor.author	Arshadi, F
dc.contributor.author	Mohammad, M
dc.contributor.author	Hosseini, E
dc.contributor.author	Ahmadi, H
dc.contributor.author	Asadnia, M
dc.contributor.author	Orooji, Y
dc.contributor.author	Korayem, AH
dc.contributor.author	Noorbakhsh, A
dc.contributor.author	Razmjou, A
dc.date.accessioned	2021-10-20T04:15:23Z
dc.date.available	2021-10-20T04:15:23Z
dc.date.issued	2021-12-01
dc.identifier.citation	Journal of Membrane Science, 2021, 639, pp. 119752-119752
dc.identifier.issn	0376-7388
dc.identifier.issn	1873-3123
dc.identifier.uri	http://hdl.handle.net/10453/151159
dc.description.abstract	2-D materials with nanofluidic channels have gained significant attention for their potential as an ion separation membrane. However, the fundamental understanding of the interactions between nanochannel sizes and ion selectivity and conductivity remains complex as experimentally controlling the free interlayer spacing in sub-nanometer scales is challenging. Herein, we utilize molecular dynamic (MD) simulations to tailor the free interlayer spacing between a model 2-D MXene membrane to understand their effects on ion transport behaviour. As a validation, the free interlayer spacing of the MXene nanosheets was altered by impregnating different type of ions, which is then used in an electrically driven ion separation system. The simulation result shows that as the free interlayer spacing increases from below to above 6 Å, the selectivity of monovalent Li+ and K+ compared to Mg2+ decreases due to the reduced entrance energy barrier for Mg2+; however, higher overall ionic conductivity can be achieved. The experimental data using a membrane with free interlayer spacing between 6 and 7 Å agrees well with the simulation study. The difference in the ion permeation of H+, K+, Na+, Li+, Ca2+, and Mg2+ was not only attributed to the nanochannel size but also considering the degree of ion dehydration and ions interactions to the –O binding site of the membrane. Further investigations demonstrated that ion transport mechanism through MXene nanochannels followed the surface-charge-governed behaviour in HCl and KCl solutions at different concentrations, as evident from significantly higher ionic and proton conductivity at low concentrations (<10−3 M) compared to the bulk solutions. This work leads to a better understanding of 2-D nanochannel design in ion transport applications.
dc.language	en
dc.publisher	Elsevier BV
dc.relation.ispartof	Journal of Membrane Science
dc.relation.isbasedon	10.1016/j.memsci.2021.119752
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	03 Chemical Sciences, 09 Engineering
dc.subject.classification	Chemical Engineering
dc.title	The effect of D-spacing on the ion selectivity performance of MXene membrane
dc.type	Journal Article
utslib.citation.volume	639
utslib.for	03 Chemical Sciences
utslib.for	09 Engineering
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
utslib.copyright.status	closed_access	*
dc.date.updated	2021-10-20T04:15:22Z
pubs.publication-status	Accepted
pubs.volume	639

Abstract:

2-D materials with nanofluidic channels have gained significant attention for their potential as an ion separation membrane. However, the fundamental understanding of the interactions between nanochannel sizes and ion selectivity and conductivity remains complex as experimentally controlling the free interlayer spacing in sub-nanometer scales is challenging. Herein, we utilize molecular dynamic (MD) simulations to tailor the free interlayer spacing between a model 2-D MXene membrane to understand their effects on ion transport behaviour. As a validation, the free interlayer spacing of the MXene nanosheets was altered by impregnating different type of ions, which is then used in an electrically driven ion separation system. The simulation result shows that as the free interlayer spacing increases from below to above 6 Å, the selectivity of monovalent Li+ and K+ compared to Mg2+ decreases due to the reduced entrance energy barrier for Mg2+; however, higher overall ionic conductivity can be achieved. The experimental data using a membrane with free interlayer spacing between 6 and 7 Å agrees well with the simulation study. The difference in the ion permeation of H+, K+, Na+, Li+, Ca2+, and Mg2+ was not only attributed to the nanochannel size but also considering the degree of ion dehydration and ions interactions to the –O binding site of the membrane. Further investigations demonstrated that ion transport mechanism through MXene nanochannels followed the surface-charge-governed behaviour in HCl and KCl solutions at different concentrations, as evident from significantly higher ionic and proton conductivity at low concentrations (<10−3 M) compared to the bulk solutions. This work leads to a better understanding of 2-D nanochannel design in ion transport applications.

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http://hdl.handle.net/10453/151159