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Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations
Uppsala universitet.
Fluminense Federal University, BRA.
Uppsala universitet, Materialteori.ORCID iD: 0000-0001-5192-0016
Uppsala universitet.ORCID iD: 0000-0002-8019-2801
2017 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 234, p. 43-51Article in journal (Refereed) Published
Abstract [en]

Solid polymer electrolytes are considered promising candidates for application in Li-metal batteries due to their comparatively high mechanical strength, which can prevent dendrite formation. In this study, we have performed Molecular Dynamics simulations to investigate structural and dynamical properties of a common polymer electrolyte, poly(ethylene oxide) (PEO) doped with LiTFSI salt in the presence of a Li metal surface. Both a physical (solid wall) and a chemical (slab) model of the Li (100) surface have been applied, and the results are also compared with a model of the bulk electrolyte. The average coordination numbers for oxygen atoms around the Li ions are ca. 6 for all investigated systems. However, the calculated Radial Distribution Functions (RDFs) for Li+-(OPEO) and Li+-(OTFSI) show sharper peaks for the Li slab model, indicating a more well-defined coordination sphere for Li+ in this system. This is clearly a surface effect, since the RDF for Li+ in the interface region exhibits sharper peaks than in the bulk region of the same system. The simulations also display a high accumulation of TFSI anions and Li+ cations close to interface regions. This also leads to slower dynamics of the ionic transport in the systems, which have a Li-metal surface present, as seen from the calculated mean-square-displacement functions. The accumulation of ions close to the surface is thus likely to induce a polarization close to the electrode.

Place, publisher, year, edition, pages
Pergamon-Elsevier , 2017. Vol. 234, p. 43-51
Keywords [en]
Li-battery, Polymer Electrolyte, Li-metal, Molecular Dynamics
National Category
Materials Chemistry Physical Chemistry
Research subject
Chemistry - Materials Science; Chemistry - Physical Chemistry
Identifiers
URN: urn:nbn:se:kau:diva-80950DOI: 10.1016/j.electacta.2017.03.030ISI: 000398328800006OAI: oai:DiVA.org:kau-80950DiVA, id: diva2:1478274
Funder
Swedish Energy Agency, 39036-1Swedish Research Council, 2014-5984Available from: 2020-10-21 Created: 2020-10-21 Last updated: 2022-05-25Bibliographically approved

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Ebadi, MahsaAraujo, C. MoysesBrandell, Daniel

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