Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries
A quantitative description of the formation process of the solid electrolyte interface (SEI) on graphite electrodes requires the description of heterogeneous surface film growth mechanisms and continuum models. This article presents such an approach, which uses multi-scale modeling techniques to inv...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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The Electrochemical Society
2021
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| Online Access: | https://hdl.handle.net/1721.1/130003 |
| _version_ | 1826204398353645568 |
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| author | Röder, Fridolin Braatz, Richard D Krewer, Ulrike |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Röder, Fridolin Braatz, Richard D Krewer, Ulrike |
| author_sort | Röder, Fridolin |
| collection | MIT |
| description | A quantitative description of the formation process of the solid electrolyte interface (SEI) on graphite electrodes requires the description of heterogeneous surface film growth mechanisms and continuum models. This article presents such an approach, which uses multi-scale modeling techniques to investigate multi-scale effects of the surface film growth. The model dynamically couples a macroscopic battery model with a kinetic Monte Carlo algorithm. The latter allows the study of atomistic surface reactions and heterogeneous surface film growth. The capability of this model is illustrated on an example using the common ethylene carbonate-based electrolyte in contact with a graphite electrode that features different particle radii. In this model, the atomistic configuration of the surface film structure impacts reactivity of the surface and thus the macroscopic reaction balances. The macroscopic properties impact surface current densities and overpotentials and thus surface film growth. The potential slope and charge consumption in graphite electrodes during the formation process qualitatively agrees with reported experimental results. |
| first_indexed | 2024-09-23T12:54:26Z |
| format | Article |
| id | mit-1721.1/130003 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T12:54:26Z |
| publishDate | 2021 |
| publisher | The Electrochemical Society |
| record_format | dspace |
| spelling | mit-1721.1/1300032022-10-01T11:48:58Z Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries Röder, Fridolin Braatz, Richard D Krewer, Ulrike Massachusetts Institute of Technology. Department of Chemical Engineering A quantitative description of the formation process of the solid electrolyte interface (SEI) on graphite electrodes requires the description of heterogeneous surface film growth mechanisms and continuum models. This article presents such an approach, which uses multi-scale modeling techniques to investigate multi-scale effects of the surface film growth. The model dynamically couples a macroscopic battery model with a kinetic Monte Carlo algorithm. The latter allows the study of atomistic surface reactions and heterogeneous surface film growth. The capability of this model is illustrated on an example using the common ethylene carbonate-based electrolyte in contact with a graphite electrode that features different particle radii. In this model, the atomistic configuration of the surface film structure impacts reactivity of the surface and thus the macroscopic reaction balances. The macroscopic properties impact surface current densities and overpotentials and thus surface film growth. The potential slope and charge consumption in graphite electrodes during the formation process qualitatively agrees with reported experimental results. 2021-02-25T16:20:03Z 2021-02-25T16:20:03Z 2017-06 2017-05 2019-08-14T18:14:17Z Article http://purl.org/eprint/type/JournalArticle 1945-7111 https://hdl.handle.net/1721.1/130003 Röder, Fridolin et al., "Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries." Journal of The Electrochemical Society 164, 11 (June 2017): E3335-E3344 ©2017 The Authors en https://dx.doi.org/10.1149/2.0241711JES Journal of The Electrochemical Society Creative Commons Attribution 4.0 International license https://creativecommons.org/licenses/by/4.0/ application/pdf The Electrochemical Society Electrochemical Society (ECS) |
| spellingShingle | Röder, Fridolin Braatz, Richard D Krewer, Ulrike Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title | Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title_full | Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title_fullStr | Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title_full_unstemmed | Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title_short | Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries |
| title_sort | multi scale simulation of heterogeneous surface film growth mechanisms in lithium ion batteries |
| url | https://hdl.handle.net/1721.1/130003 |
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