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

Journal Article · · npj Computational Materials
 [1];  [2];  [3];  [4];  [2]
  1. Shanghai Univ., Shanghai (China). School of Materials Science and Engineering, and Materials Genome Inst.; Michigan State University
  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
  4. Shanghai Univ., Shanghai (China). School of Materials Science and Engineering, and Materials Genome Inst.
+ 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; 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, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 4; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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Degradation Mechanisms and Mitigation Strategies of Nickel-Rich NMC-Based Lithium-Ion Batteries journal October 2019
Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density journal October 2019
Improving cyclability of Li metal batteries at elevated temperatures and its origin revealed by cryo-electron microscopy journal July 2019
Binder-free Sn–Si heterostructure films for high capacity Li-ion batteries journal January 2018
Enhancing sodium ionic conductivity in tetragonal-Na 3 PS 4 by halogen doping: a first principles investigation journal January 2018
The role of the hydrogen evolution reaction in the solid–electrolyte interphase formation mechanism for “ Water-in-Salt ” electrolytes journal January 2018
A biomass based free radical scavenger binder endowing a compatible cathode interface for 5 V lithium-ion batteries journal January 2019
Bisalt ether electrolytes: a pathway towards lithium metal batteries with Ni-rich cathodes journal January 2019
Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface journal January 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
Designing superior solid electrolyte interfaces on silicon anodes for high-performance lithium-ion batteries journal January 2019
Preparation of Sn-aminoclay (SnAC)-templated Fe 3 O 4 nanoparticles as an anode material for lithium-ion batteries journal January 2019
Single metal atoms regulated flexibly by a 2D InSe substrate for CO 2 reduction electrocatalysts journal January 2019
Rationalizing the interphase stability of Li|doped-Li 7 La 3 Zr 2 O 12 via automated reaction screening and machine learning journal January 2019
Localized high concentration electrolyte behavior near a lithium–metal anode surface journal January 2019
Li-diffusion at the interface between Li-metal and [Pyr 14 ][TFSI]-ionic liquid: Ab initio molecular dynamics simulations journal January 2020
Energy storage: The future enabled by nanomaterials journal November 2019
Rectification and negative differential effects of Si 2 C 2 clusters: An ab initio study journal July 2019
Mechanical and Electronic Stabilization of Solid Electrolyte Interphase with Sulfite Additive for Lithium Metal Batteries journal January 2019
Structural and Electrochemical Characterization of Thin Film Li 2 MoO 3 Electrodes journal January 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
High-rate lithium ion energy storage to facilitate increased penetration of photovoltaic systems in electricity grids text January 2020
High-rate lithium ion energy storage to facilitate increased penetration of photovoltaic systems in electricity grids text January 2019
Atomic Layer Deposition of NiO to Produce Active Material for Thin-Film Lithium-Ion Batteries journal May 2019
Current Li-Ion Battery Technologies in Electric Vehicles and Opportunities for Advancements journal March 2019
One law to rule them all: Stretched exponential master curve of capacity fade for Li-ion batteries preprint January 2019

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25 ENERGY STORAGE