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Title: Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

Journal Article · · npj Computational Materials
 [1];  [2];  [3];  [1]; ORCiD logo [2]
  1. Shanghai Univ., Shanghai (China). School of Materials Science and Engineering, and Materials Genome Inst.
  2. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemical Engineering and Materials Science
  3. Chinese Academy of Sciences (CAS), Beijing (China). Inst. of Physics
+ Show Author Affiliations

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li+ transport and blocks electrons in order to prevent further electrolyte decomposition and ensure continued electrochemical reactions. The formation and growth mechanism of the nanometer thick SEI films are yet to be completely understood owing to their complex structure and lack of reliable in situ experimental techniques. Significant advances in computational methods have made it possible to predictively model the fundamentals of SEI. This review aims to give an overview of state-of-the-art modeling progress in the investigation of SEI films on the anodes, ranging from electronic structure calculations to mesoscale modeling, covering the thermodynamics and kinetics of electrolyte reduction reactions, SEI formation, modification through electrolyte design, correlation of SEI properties with battery performance, and the artificial SEI design. Multi-scale simulations have been summarized and compared with each other as well as with experiments. Computational details of the fundamental properties of SEI, such as electron tunneling, Li-ion transport, chemical/mechanical stability of the bulk SEI and electrode/(SEI/) electrolyte interfaces have been discussed. This review shows the potential of computational approaches in the deconvolution of SEI properties and design of artificial SEI. We believe that computational modeling can be integrated with experiments to complement each other and lead to a better understanding of the complex SEI for the development of a highly efficient battery in the future.

Research Organization:
General Motors LLC, Detroit, MI (United States); Michigan State Univ., East Lansing, MI (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
EE0007787; EE0007803
OSTI ID:
1501533
Journal Information:
npj Computational Materials, Vol. 4, Issue 1; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 940 works
Citation information provided by
Web of Science

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  • Ramos-Sanchez, G.; Soto, F. A.; Martinez de la Hoz, J. M.
  • Journal of Electrochemical Energy Conversion and Storage, Vol. 13, Issue 3 https://doi.org/10.1115/1.4034412
journal August 2016
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Lithium-Ion Batteries book May 2004
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New Insight into Differences in Cycling Behaviors of a Lithium-ion Battery Cell Between the Ethylene Carbonate- and Propylene Carbonate-Based Electrolytes journal October 2010
Issues and challenges facing rechargeable lithium batteries book October 2010
Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode text January 2017
Identifying the Structural Basis for the Increased Stability of the Solid Electrolyte Interphase Formed on Silicon with the Additive Fluoroethylene Carbonate text January 2017
Electrolyte Solvation and Ionic Association: VI. Acetonitrile-Lithium Salt Mixtures: Highly Associated Salts Revisited journal January 2015
Advanced High-Voltage Aqueous Lithium-Ion Battery Enabled by “Water-in-Bisalt” Electrolyte journal April 2016
Lithium-Ion Batteries book January 2009
Electrolyte Solvation and Ionic Association: V. Acetonitrile-Lithium Bis(fluorosulfonyl)imide (LiFSI) Mixtures journal January 2014
Identifying the Structural Basis for the Increased Stability of the Solid Electrolyte Interphase Formed on Silicon with the Additive Fluoroethylene Carbonate. text January 2017
Two-Electron Reduction of Ethylene Carbonate: A Quantum Chemistry Re-Examination of Mechanisms journal March 2013
Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries text January 2013

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In-Situ Electrochemical SHINERS Investigation of SEI Composition on Carbon-Coated Zn 0.9 Fe 0.1 O Anode for Lithium-Ion Batteries journal October 2018
Novel Sepiolite‐Based Materials for Lithium‐ and Sodium‐Ion Storage journal December 2019
Strong anchoring effect of ferric chloride-graphite intercalation compounds (FeCl 3 -GICs) with tailored epoxy groups for high-capacity and stable lithium storage journal January 2018
Energy storage: The future enabled by nanomaterials journal November 2019
A Computationally Efficient Coupled Electrochemical-Thermal Model for Large Format Cylindrical Lithium Ion Batteries journal January 2019
Linear Stability Analysis of Transient Electrodeposition in Charged Porous Media: Suppression of Dendritic Growth by Surface Conduction journal January 2019
Current Li-Ion Battery Technologies in Electric Vehicles and Opportunities for Advancements journal March 2019
Chemically Prelithiated Hard‐Carbon Anode for High Power and High Capacity Li‐Ion Batteries journal January 2020
Binder-free Sn–Si heterostructure films for high capacity Li-ion batteries journal January 2018
Atomic Layer Deposition of NiO to Produce Active Material for Thin-Film Lithium-Ion Batteries journal May 2019
Formation of the Solid Electrolyte Interphase at Constant Potentials: A Model Study on Highly Oriented Pyrolytic Graphite journal July 2018
Single metal atoms regulated flexibly by a 2D InSe substrate for CO 2 reduction electrocatalysts journal January 2019
High-rate lithium ion energy storage to facilitate increased penetration of photovoltaic systems in electricity grids text January 2020
Fluorophosphates from Solid‐State Synthesis and Electrochemical Ion Exchange: NaVPO 4 F or Na 3 V 2 (PO 4 ) 2 F 3 ? journal June 2018
Highly Crystalline Mesoporous Phosphotungstic Acid: A High-Performance Electrode Material for Energy-Storage Applications journal July 2019
Preparation of Sn-aminoclay (SnAC)-templated Fe 3 O 4 nanoparticles as an anode material for lithium-ion batteries journal January 2019
Rectification and negative differential effects of Si 2 C 2 clusters: An ab initio study journal July 2019
Structural and Electrochemical Characterization of Thin Film Li 2 MoO 3 Electrodes journal January 2019
High-rate lithium ion energy storage to facilitate increased penetration of photovoltaic systems in electricity grids text January 2019
One law to rule them all: Stretched exponential master curve of capacity fade for Li-ion batteries preprint January 2019
Synergistic Effect of a Defect-Free Graphene Nanostructure as an Anode Material for Lithium Ion Batteries journal December 2019

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25 ENERGY STORAGE