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

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

doi:10.1016/j.jpowsour.2016.01.078

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

Journal Article · Fri Feb 05 04:00:00 EST 2016 · Journal of Power Sources

DOI:https://doi.org/10.1016/j.jpowsour.2016.01.078· OSTI ID:1240017

Leung, Kevin ^[1]; Lin, Yu -Xiao ^[2]; Liu, Zhe ^[3]; Chen, Long -Qing ^[3]; Lu, Peng ^[4]; Qi, Yue ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Michigan State Univ., East Lansing, MI (United States)
Penn State Univ., University Park, PA (United States)
General Motors Research and Development Center, Warren, MI (United States)

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. As a result, 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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000; SC0001160

OSTI ID:: 1240017

Alternate ID(s):: OSTI ID: 1341180

Report Number(s):: SAND2016--0102J; 617600

Journal Information:: Journal of Power Sources, Journal Name: Journal of Power Sources Journal Issue: C Vol. 309; ISSN 0378-7753

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Revealing SEI Morphology: In-Depth Analysis of a Modeling Approach Single, Fabian; Horstmann, Birger; Latz, Arnulf Karlsruhe https://doi.org/10.5445/ir/1000079231	text	January 2017
Understanding lithium transport in SEI films: a nonequilibrium molecular dynamics simulation Zhang, Shaoyang; Liu, Yu; Liu, Honglai Taylor & Francis https://doi.org/10.6084/m9.figshare.12046296	text	January 2020
Understanding lithium transport in SEI films: a nonequilibrium molecular dynamics simulation Zhang, Shaoyang; Liu, Yu; Liu, Honglai Taylor & Francis https://doi.org/10.6084/m9.figshare.12046296.v1	text	January 2020

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