uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Initial Steps in PEO Decomposition on a Li Metal Electrode
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-5192-0016
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-8019-2801
Show others and affiliations
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 37, p. 22851-22857Article in journal (Refereed) Published
Abstract [en]

Poly(ethylene oxide) (PEO) is the most widely used compound as a solid-state (solvent-free) polymer electrolyte for Li batteries, mainly due to its low glass transition temperature (T-g) and ability to dissolve Li salts. It is also frequently suggested that its cathodic stability renders it possible to operate with Li metal anodes in the design of high energy density storage devices. However, little is still known about the true interfacial chemistry between Li metal and PEO and how these two materials interact with each other. We are here exploring this relationship by the means of density functional theory (DFT)-based modeling. Using bulk structures and isolated PEO chains, we have found that there is a strong thermodynamic driving force to oxidize Li metal into lithium oxide (Li2O) when PEO is decomposed into C2H4 and H-2, irrespectively of the PEO oligomer length. Explicit modeling of PEO on a Li(100) surface reveals that all steps in the decomposition are exothermic and that the PEO/Li metal system should have a layer of Li2O between the polymer electrolyte and the metal surface. These insights and the computational strategy adopted here could be highly useful to better tailor polymer electrolytes with favorable interfacial properties.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 37, p. 22851-22857
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-395686DOI: 10.1021/acs.jpcc.9b07712ISI: 000487349600017OAI: oai:DiVA.org:uu-395686DiVA, id: diva2:1365287
Funder
StandUpSwedish Energy Agency, 39036-1eSSENCE - An eScience CollaborationÅForsk (Ångpanneföreningen's Foundation for Research and Development)Available from: 2019-10-24 Created: 2019-10-24 Last updated: 2019-10-24Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Ebadi, MahsaAraujo, Carlos MoysesBrandell, DanielBroqvist, PeterKullgren, Jolla

Search in DiVA

By author/editor
Ebadi, MahsaAraujo, Carlos MoysesBrandell, DanielBroqvist, PeterKullgren, Jolla
By organisation
Structural ChemistryMaterials Theory
In the same journal
The Journal of Physical Chemistry C
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 6 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf