Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study
In this study, molecular dynamics simulation is used to investigate the effect of metal atoms in Zeolitic imidazolate frameworks (ZIFs) on capacitive deionization (CDI) desalination using the same organic linker but with four different metal atoms as the surface of the electrodes in CDI desalination...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
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2022
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/159956 |
| _version_ | 1824456494869905408 |
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| author | Hong, Terence Zhi Xiang Dahanayaka, Madhavi Liu, Bo Law, Adrian Wing-Keung Zhou, Kun |
| author2 | Interdisciplinary Graduate School (IGS) |
| author_facet | Interdisciplinary Graduate School (IGS) Hong, Terence Zhi Xiang Dahanayaka, Madhavi Liu, Bo Law, Adrian Wing-Keung Zhou, Kun |
| author_sort | Hong, Terence Zhi Xiang |
| collection | NTU |
| description | In this study, molecular dynamics simulation is used to investigate the effect of metal atoms in Zeolitic imidazolate frameworks (ZIFs) on capacitive deionization (CDI) desalination using the same organic linker but with four different metal atoms as the surface of the electrodes in CDI desalination to simultaneously remove both salty and Cr(VI) ions in the starting period. The CDI performance is tested in terms of water flux and ion rejection. The effect of ZIF types on the surface interactions between the ZIFs and the salt solution is investigated and explained by radial distribution function (RDF) and ion distribution. The results show that ion adsorption in the ZIF electrode surface(s) occurs at its metal and nitrogen atoms, and ion rejection can be as high as 99.3% for salty ions in the starting period. However, the heavy metal ions Cr6+ and Cl− agglomerate constantly and the ion adsorption by the ZIFs deteriorates with time. It is also found that water flux is affected by the number of ions both at the entrance and in the middle of the nanochannel and ZIF hydrophilicity, which is influenced by the type of metal atoms used. Overall, this study uses molecular dynamics simulations to show that the metal atoms in ZIFs influence CDI desalination performance, which can help to screen ZIF materials for CDI applications. CdIF-1 performs best in the starting period for the four ZIFs tested. |
| first_indexed | 2025-02-19T03:55:00Z |
| format | Journal Article |
| id | ntu-10356/159956 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-02-19T03:55:00Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1599562022-07-06T04:58:08Z Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study Hong, Terence Zhi Xiang Dahanayaka, Madhavi Liu, Bo Law, Adrian Wing-Keung Zhou, Kun Interdisciplinary Graduate School (IGS) School of Civil and Environmental Engineering School of Mechanical and Aerospace Engineering Nanyang Environment and Water Research Institute Environmental Process Modelling Centre Engineering::Environmental engineering Molecular Dynamics Simulation Capacitive Deionization In this study, molecular dynamics simulation is used to investigate the effect of metal atoms in Zeolitic imidazolate frameworks (ZIFs) on capacitive deionization (CDI) desalination using the same organic linker but with four different metal atoms as the surface of the electrodes in CDI desalination to simultaneously remove both salty and Cr(VI) ions in the starting period. The CDI performance is tested in terms of water flux and ion rejection. The effect of ZIF types on the surface interactions between the ZIFs and the salt solution is investigated and explained by radial distribution function (RDF) and ion distribution. The results show that ion adsorption in the ZIF electrode surface(s) occurs at its metal and nitrogen atoms, and ion rejection can be as high as 99.3% for salty ions in the starting period. However, the heavy metal ions Cr6+ and Cl− agglomerate constantly and the ion adsorption by the ZIFs deteriorates with time. It is also found that water flux is affected by the number of ions both at the entrance and in the middle of the nanochannel and ZIF hydrophilicity, which is influenced by the type of metal atoms used. Overall, this study uses molecular dynamics simulations to show that the metal atoms in ZIFs influence CDI desalination performance, which can help to screen ZIF materials for CDI applications. CdIF-1 performs best in the starting period for the four ZIFs tested. Nanyang Technological University The authors acknowledge the financial support provided by Nanyang Environment and Water Research Institute (Core Fund), Nanyang Technological University, Singapore. 2022-07-06T04:58:08Z 2022-07-06T04:58:08Z 2021 Journal Article Hong, T. Z. X., Dahanayaka, M., Liu, B., Law, A. W. & Zhou, K. (2021). Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study. Applied Surface Science, 546, 149080-. https://dx.doi.org/10.1016/j.apsusc.2021.149080 0169-4332 https://hdl.handle.net/10356/159956 10.1016/j.apsusc.2021.149080 2-s2.0-85100055713 546 149080 en Applied Surface Science © 2021 Elsevier B.V. All rights reserved. |
| spellingShingle | Engineering::Environmental engineering Molecular Dynamics Simulation Capacitive Deionization Hong, Terence Zhi Xiang Dahanayaka, Madhavi Liu, Bo Law, Adrian Wing-Keung Zhou, Kun Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title | Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title_full | Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title_fullStr | Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title_full_unstemmed | Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title_short | Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: a molecular simulation study |
| title_sort | zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and cr vi adsorption a molecular simulation study |
| topic | Engineering::Environmental engineering Molecular Dynamics Simulation Capacitive Deionization |
| url | https://hdl.handle.net/10356/159956 |
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