Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components

Yu Xiao Lin, Zhe Liu, Kevin Leung, Long Qing Chen, Peng Lu, Yue Qi

Research output: Contribution to journalArticle

  • 29 Citations

Abstract

The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

LanguageEnglish (US)
Pages221-230
Number of pages10
JournalJournal of Power Sources
Volume309
DOIs
StatePublished - Mar 31 2016

Profile

Electron tunneling
Solid electrolytes
solid electrolytes
electron tunneling
electric batteries
electronics
ions
Energy gap
Carbon Monoxide
Probability density function
Anions
Analytical models
Negative ions
Metals
Ions
anions
cycles
Electrodes
electrodes
Lithium-ion batteries

Keywords

  • Density function theory
  • Electron tunneling model
  • Irreversible capacity loss
  • Lithium ion battery
  • Solid electrolyte interphase
  • Stress and strain

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Energy Engineering and Power Technology
  • Renewable Energy, Sustainability and the Environment
  • Physical and Theoretical Chemistry

Cite this

Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components. / Lin, Yu Xiao; Liu, Zhe; Leung, Kevin; Chen, Long Qing; Lu, Peng; Qi, Yue.

In: Journal of Power Sources, Vol. 309, 31.03.2016, p. 221-230.

Research output: Contribution to journalArticle

@article{dbeae7af33aa4e5aa0acbec68956d4ee,
title = "Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components",
abstract = "The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.",
keywords = "Density function theory, Electron tunneling model, Irreversible capacity loss, Lithium ion battery, Solid electrolyte interphase, Stress and strain",
author = "Lin, {Yu Xiao} and Zhe Liu and Kevin Leung and Chen, {Long Qing} and Peng Lu and Yue Qi",
year = "2016",
month = "3",
day = "31",
doi = "10.1016/j.jpowsour.2016.01.078",
language = "English (US)",
volume = "309",
pages = "221--230",
journal = "Journal of Power Sources",
issn = "0378-7753",
publisher = "Elsevier",

}

TY - JOUR

T1 - Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components

AU - Lin,Yu Xiao

AU - Liu,Zhe

AU - Leung,Kevin

AU - Chen,Long Qing

AU - Lu,Peng

AU - Qi,Yue

PY - 2016/3/31

Y1 - 2016/3/31

N2 - The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

AB - The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

KW - Density function theory

KW - Electron tunneling model

KW - Irreversible capacity loss

KW - Lithium ion battery

KW - Solid electrolyte interphase

KW - Stress and strain

UR - http://www.scopus.com/inward/record.url?scp=84957068038&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84957068038&partnerID=8YFLogxK

U2 - 10.1016/j.jpowsour.2016.01.078

DO - 10.1016/j.jpowsour.2016.01.078

M3 - Article

VL - 309

SP - 221

EP - 230

JO - Journal of Power Sources

T2 - Journal of Power Sources

JF - Journal of Power Sources

SN - 0378-7753

ER -