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Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries

Title data

Röder, Fridolin ; Braatz, Richard D. ; Krewer, Ulrike:
Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries.
In: Journal of The Electrochemical Society. Vol. 164 (2017) Issue 11 . - S. E3335-E3344.
ISSN 1945-7111
DOI: https://doi.org/10.1149/2.0241711jes

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Engineering Science
Faculties
Faculties > Faculty of Engineering Science > Junior Professor Methods of Monitoring and Managing Batteries > Junior Professor Methods of Monitoring and Managing Batteries - Juniorprof. Dr.-Ing. Fridolin Röder
Faculties > Faculty of Engineering Science > Junior Professor Methods of Monitoring and Managing Batteries
Result of work at the UBT: No
DDC Subjects: 600 Technology, medicine, applied sciences > 620 Engineering
600 Technology, medicine, applied sciences > 660 Chemical engineering
Date Deposited: 20 Nov 2020 08:10
Last Modified: 27 Nov 2020 07:34
URI: https://eref.uni-bayreuth.de/id/eprint/59659