Multiscale modelling of Si based Li-ion battery anodes

被引：4

作者：

Silveri, Fabrizio ^{[1
,2
]}

Alberghini, Matteo ^{[1
]}

Esnault, Vivien ^{[3
]}

Bertinetti, Andrea ^{[1
]}

Rouchon, Virgile ^{[3
]}

Giuliano, Mattia ^{[4
]}

Gudendorff, Gauthier ^{[3
]}

Zhao, Chen ^{[5
]}

Bikard, Jerome ^{[5
]}

Sgroi, Mauro ^{[2
,4
]}

Tommasi, Alessio ^{[1
]}

Petit, Martin ^{[3
]}

机构：

[1] Gemmate Technol, Via Reano 31, I-10090 Buttigliera Alta, Italy

[2] Univ Torino, Dipartimento Chim, Via Pietro Giuria 7, I-10125 Turin, Italy

[3] IFP Energies nouvelles, Rond Point echangeur Solaize, Solaize, France

[4] CRF SCpA, Str Torino 50, I-10043 Orbassano, Italy

[5] Solvay R&I, 85 Ave Freres Perret, F-69190 Saint Fons, France

来源：

JOURNAL OF POWER SOURCES | 2024年 / 598卷

基金：

欧盟地平线“2020”;

关键词：

Lithium-ion batteries; Multiscale modelling; Materials modelling; Silicon-based anode; Density functional theory; Finite elements method; Discrete element method; NEGATIVE ELECTRODE; SILICON; PERFORMANCE; LITHIATION; NANOWIRES; MECHANISM; TRANSPORT;

D O I：

10.1016/j.jpowsour.2024.234109

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Silicon -based composite anodes continue to raise interest for their high theoretical specific capacity, but the complexity of their behaviour during battery operation presents an obstacle to both their characterization and their practical application. In this paper we present a comprehensive multiscale model of a Si -based composite anode, based on a detailed characterization and encompassing nano-, micro-, and meso-scale details. The model is used to explore the relationship between the chemo-mechanical changes in the anode components and the electrode stability during battery operation, through the prediction of the morphological evolution of the material during the lithiation process. Through the combined analysis of DFT, FEM, and DEM models we highlight the influence of Si and SiO2 lithiation on electrode swelling and damage, and the predominant influence of particle -level morphology on electrochemical behaviour.

引用

页数：11

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