Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Weddle, Peter J.; Spotte-Smith, Evan Walter Clark; Verma, Ankit; Patel, Hetal D.; Fink, Kae; Tremolet de Villers, Bertrand J.; Schulze, Maxwell C.; Blau, Samuel M.; Smith, Kandler A.; Persson, Kristin A.; Colclasure, Andrew M.

doi:10.1016/j.electacta.2023.143121

Continuum-Level Modeling of Li-Ion Battery SEI by Upscaling Atomistically Informed Reaction Mechanisms

Journal Article · 03 September 2023 · Electrochimica Acta

DOI:https://doi.org/10.1016/j.electacta.2023.143121· OSTI ID:2004926

; ; ; ; ; ; ; ; ; Persson, Kristin A.;

Understanding and controlling solid-electrolyte interphase (SEI) formation to stabilize cell performance is a significant challenge for next-generation Li-ion battery technologies. In recent years, computational modeling has become an essential tool in providing fundamental insights into SEI properties and dynamics. However, neither atomistic nor continuum-level approaches alone can capture the complexities of SEI chemistry across all relevant length and time scales. In this work, a continuum-level model is developed that is informed by reaction mechanisms obtained from first-principle calculations. The atomistically informed continuum-level model is used to understand electrolyte degradation, including the decomposition of ethylene carbonate (EC), ethyl methyl carbonate (EMC), and fluoroethylene carbonate (FEC). The model presented here is the most chemically complex continuum-level SEI model in the literature to date. The SEI model is calibrated against experimental irreversible leakage currents and shows qualitative agreement with expected SEI growth trends. The model framework is expected to accelerate fundamental understanding of SEI formation, facilitate mechanism development feedback, and dynamically interact with experimental insights.

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 2004926

Report Number(s):: NREL/JA-5700-86293; MainId:87066; UUID:3c4c6649-2dd8-4df5-9dcc-ca0f6c56ace4; MainAdminID:70682

Journal Information:: Electrochimica Acta, Vol. 468

Country of Publication:: United States

Language:: English

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Effect of Fluoroethylene Carbonate (FEC) on the Performance and Surface Chemistry of Si-Nanowire Li-Ion Battery Anodes Etacheri, Vinodkumar; Haik, Ortal; Goffer, Yossi Langmuir, Vol. 28, Issue 1 https://doi.org/10.1021/la203712s	journal	December 2011
A New Insight into the Content Effect of Fluoroethylene Carbonate as a Film Forming Additive for Lithium-Ion Batteries Zhao, Xing; Zhuang, Quan-Chao; Xu, Shou-Dong International Journal of Electrochemical Science, Vol. 10, Issue 3 https://doi.org/10.1016/S1452-3981(23)04865-4	journal	March 2015
Reduction of Carbonate Electrolytes and the Formation of Solid-Electrolyte Interface (SEI) in Lithium-Ion Batteries. 1. Spectroscopic Observations of Radical Intermediates Generated in One-Electron Reduction of Carbonates Shkrob, Ilya A.; Zhu, Ye; Marin, Timothy W. The Journal of Physical Chemistry C, Vol. 117, Issue 38, p. 19255-19269 https://doi.org/10.1021/jp406274e	journal	September 2013
Reduction of Carbonate Electrolytes and the Formation of Solid-Electrolyte Interface (SEI) in Lithium-Ion Batteries. 2. Radiolytically Induced Polymerization of Ethylene Carbonate Shkrob, Ilya A.; Zhu, Ye; Marin, Timothy W. The Journal of Physical Chemistry C, Vol. 117, Issue 38, p. 19270-19279 https://doi.org/10.1021/jp406273p	journal	September 2013
The Effects of Gas Saturation of Electrolytes on the Performance and Durability of Lithium‐Ion Batteries Bläubaum, Lars; Röse, Philipp; Schmidt, Leon ChemSusChem, Vol. 14, Issue 14 https://doi.org/10.1002/cssc.202100845	journal	June 2021
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