IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v15y2022i1p390-d718551.html
   My bibliography  Save this article

First-Principles Study of Amorphous Al 2 O 3 ALD Coating in Li-S Battery Electrode Design

Author

Listed:
  • Jake A. Klorman

    (Department of Physics and Astronomy, California State University Northridge, Northridge, Los Angeles, CA 91330, USA)

  • Qing Guo

    (Department of Chemistry, Washington State University, Pullman, WA 99163, USA)

  • Kah Chun Lau

    (Department of Physics and Astronomy, California State University Northridge, Northridge, Los Angeles, CA 91330, USA)

Abstract

The Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the commercialization of the Li-S battery. To overcome these challenges, a fundamental study based on atomistic simulation could be very useful. In this work, a comprehensive investigation of the adsorption of electrolyte (solvent and salt) molecules, lithium sulfide, and polysulfide (Li 2 S x with 2 ≤ x ≤ 8) molecules on the amorphous Al 2 O 3 atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al 2 O 3 ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al 2 O 3 ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides.

Suggested Citation

  • Jake A. Klorman & Qing Guo & Kah Chun Lau, 2022. "First-Principles Study of Amorphous Al 2 O 3 ALD Coating in Li-S Battery Electrode Design," Energies, MDPI, vol. 15(1), pages 1-10, January.
    • Handle: RePEc:gam:jeners:v:15:y:2022:i:1:p:390-:d:718551
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/15/1/390/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/15/1/390/
    Download Restriction: no
    ---><---

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jeners:v:15:y:2022:i:1:p:390-:d:718551. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.