Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes
We performed constant-potential molecular dynamics simulations to analyse the double-layer structure and capacitive performance of supercapacitors composed of conductive metal–organic framework (MOF) electrodes and ionic liquids. The molecular modelling clarifies how ions transport and reside inside...
| Main Authors: | , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Springer Science and Business Media LLC
2021
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| Online Access: | https://hdl.handle.net/1721.1/129325 |
| _version_ | 1811080063562547200 |
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| author | Bi, Sheng Banda, Harish Chen, Ming Niu, Liang Chen, Mingyu Wu, Taizheng Wang, Jiasheng Wang, Runxi Feng, Jiamao Chen, Tianyang Dinca, Mircea Kornyshev, Alexei A. Feng, Guang |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Bi, Sheng Banda, Harish Chen, Ming Niu, Liang Chen, Mingyu Wu, Taizheng Wang, Jiasheng Wang, Runxi Feng, Jiamao Chen, Tianyang Dinca, Mircea Kornyshev, Alexei A. Feng, Guang |
| author_sort | Bi, Sheng |
| collection | MIT |
| description | We performed constant-potential molecular dynamics simulations to analyse the double-layer structure and capacitive performance of supercapacitors composed of conductive metal–organic framework (MOF) electrodes and ionic liquids. The molecular modelling clarifies how ions transport and reside inside polarized porous MOFs, and then predicts the corresponding potential-dependent capacitance in characteristic shapes. The transmission line model was adopted to characterize the charging dynamics, which further allowed evaluation of the capacitive performance of this class of supercapacitors at the macroscale from the simulation-obtained data at the nanoscale. These ‘computational microscopy’ results were supported by macroscopic electrochemical measurements. Such a combined nanoscale-to-macroscale investigation demonstrates the potential of MOF supercapacitors for achieving unprecedentedly high volumetric energy and power densities. It gives molecular insights into preferred structures of MOFs for accomplishing consistent performance with optimal energy–power balance, providing a blueprint for future characterization and design of these new supercapacitor systems. |
| first_indexed | 2024-09-23T11:25:11Z |
| format | Article |
| id | mit-1721.1/129325 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:25:11Z |
| publishDate | 2021 |
| publisher | Springer Science and Business Media LLC |
| record_format | dspace |
| spelling | mit-1721.1/1293252022-09-27T19:25:00Z Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes Bi, Sheng Banda, Harish Chen, Ming Niu, Liang Chen, Mingyu Wu, Taizheng Wang, Jiasheng Wang, Runxi Feng, Jiamao Chen, Tianyang Dinca, Mircea Kornyshev, Alexei A. Feng, Guang Massachusetts Institute of Technology. Department of Chemistry We performed constant-potential molecular dynamics simulations to analyse the double-layer structure and capacitive performance of supercapacitors composed of conductive metal–organic framework (MOF) electrodes and ionic liquids. The molecular modelling clarifies how ions transport and reside inside polarized porous MOFs, and then predicts the corresponding potential-dependent capacitance in characteristic shapes. The transmission line model was adopted to characterize the charging dynamics, which further allowed evaluation of the capacitive performance of this class of supercapacitors at the macroscale from the simulation-obtained data at the nanoscale. These ‘computational microscopy’ results were supported by macroscopic electrochemical measurements. Such a combined nanoscale-to-macroscale investigation demonstrates the potential of MOF supercapacitors for achieving unprecedentedly high volumetric energy and power densities. It gives molecular insights into preferred structures of MOFs for accomplishing consistent performance with optimal energy–power balance, providing a blueprint for future characterization and design of these new supercapacitor systems. 2021-01-06T21:45:30Z 2021-01-06T21:45:30Z 2020-02 2019-02 2020-10-21T14:29:24Z Article http://purl.org/eprint/type/JournalArticle 1476-1122 1476-4660 https://hdl.handle.net/1721.1/129325 Bi, Sheng et al. "Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes." Nature Materials 19, 5 (February 2020): 552–558. © 2020 The Author(s) en http://dx.doi.org/10.1038/s41563-019-0598-7 Nature Materials Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf Springer Science and Business Media LLC Prof. Dinca via Ye Li |
| spellingShingle | Bi, Sheng Banda, Harish Chen, Ming Niu, Liang Chen, Mingyu Wu, Taizheng Wang, Jiasheng Wang, Runxi Feng, Jiamao Chen, Tianyang Dinca, Mircea Kornyshev, Alexei A. Feng, Guang Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title_full | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title_fullStr | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title_full_unstemmed | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title_short | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
| title_sort | molecular understanding of charge storage and charging dynamics in supercapacitors with mof electrodes and ionic liquid electrolytes |
| url | https://hdl.handle.net/1721.1/129325 |
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