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Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Univ Fed Fluminense, Dept Fis Quim, Inst Quim, Outeiro Sao Joao Batista S-N, BR-24020150 Niteroi, RJ, Brazil..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-8019-2801
2017 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 234, 43-51 p.Article 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
2017. Vol. 234, 43-51 p.
Keyword [en]
Li-battery, Polymer Electrolyte, Li-metal, Molecular Dynamics
National Category
Materials Chemistry Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-321177DOI: 10.1016/j.electacta.2017.03.030ISI: 000398328800006OAI: oai:DiVA.org:uu-321177DiVA: diva2:1094870
Funder
Swedish Energy Agency, 39036-1Carl Tryggers foundation Swedish Research Council, 2014-5984
Available from: 2017-05-11 Created: 2017-05-11 Last updated: 2017-05-12Bibliographically approved

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