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...
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| Published in | Nature materials Vol. 19; no. 5; pp. 552 - 558 |
|---|---|
| Main Authors | , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
London
Nature Publishing Group UK
01.05.2020
Nature Publishing Group |
| Subjects | |
| Online Access | Get full text |
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| Abstract | 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.
The electrochemical performance of supercapacitors can be enhanced with porous electrodes. Molecular dynamics simulations can now help to clarify the double-layer structure and capacitive performance of supercapacitors composed of MOF electrodes and ionic liquid electrolytes. |
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| AbstractList | 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.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. 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. The electrochemical performance of supercapacitors can be enhanced with porous electrodes. Molecular dynamics simulations can now help to clarify the double-layer structure and capacitive performance of supercapacitors composed of 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 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.The electrochemical performance of supercapacitors can be enhanced with porous electrodes. Molecular dynamics simulations can now help to clarify the double-layer structure and capacitive performance of supercapacitors composed of 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 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. |
| Author | Wu, Taizheng Bi, Sheng Wang, Jiasheng Niu, Liang Chen, Tianyang Dincă, Mircea Feng, Guang Chen, Mingyu Wang, Runxi Chen, Ming Feng, Jiamao Banda, Harish Kornyshev, Alexei A. |
| Author_xml | – sequence: 1 givenname: Sheng orcidid: 0000-0001-8804-7353 surname: Bi fullname: Bi, Sheng organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Department of Chemistry, Faculty of Natural Sciences, Imperial College London – sequence: 2 givenname: Harish surname: Banda fullname: Banda, Harish organization: Department of Chemistry, Massachusetts Institute of Technology – sequence: 3 givenname: Ming orcidid: 0000-0002-2188-5472 surname: Chen fullname: Chen, Ming organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Shenzhen Research Institute of HUST – sequence: 4 givenname: Liang orcidid: 0000-0001-8810-1305 surname: Niu fullname: Niu, Liang organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 5 givenname: Mingyu orcidid: 0000-0001-7985-8103 surname: Chen fullname: Chen, Mingyu organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 6 givenname: Taizheng surname: Wu fullname: Wu, Taizheng organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 7 givenname: Jiasheng orcidid: 0000-0002-8013-0723 surname: Wang fullname: Wang, Jiasheng organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 8 givenname: Runxi surname: Wang fullname: Wang, Runxi organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 9 givenname: Jiamao surname: Feng fullname: Feng, Jiamao organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) – sequence: 10 givenname: Tianyang surname: Chen fullname: Chen, Tianyang organization: Department of Chemistry, Massachusetts Institute of Technology – sequence: 11 givenname: Mircea orcidid: 0000-0002-1262-1264 surname: Dincă fullname: Dincă, Mircea organization: Department of Chemistry, Massachusetts Institute of Technology – sequence: 12 givenname: Alexei A. orcidid: 0000-0002-3157-8791 surname: Kornyshev fullname: Kornyshev, Alexei A. email: a.kornyshev@imperial.ac.uk organization: Department of Chemistry, Faculty of Natural Sciences, Imperial College London – sequence: 13 givenname: Guang orcidid: 0000-0001-6659-9181 surname: Feng fullname: Feng, Guang email: gfeng@hust.edu.cn organization: State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST) |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/32015536$$D View this record in MEDLINE/PubMed |
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| Snippet | We performed constant-potential molecular dynamics simulations to analyse the double-layer structure and capacitive performance of supercapacitors composed of... |
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| SubjectTerms | 639/301/1034 639/301/299 639/301/357 639/638/161 639/638/440 Biomaterials Charging Chemistry and Materials Science Computer simulation Condensed Matter Physics Electrochemical analysis Electrochemistry Electrodes Electrolytes Ionic liquids Ions Materials Science Metal-organic frameworks Molecular dynamics Nanotechnology Optical and Electronic Materials Simulation Supercapacitors Transmission lines |
| Title | Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes |
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