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Modelling the Polym...
Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations
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- Ebadi, Mahsa (författare)
- Uppsala universitet,Strukturkemi
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- Costa, Luciano T. (författare)
- Fluminense Federal University, BRA,Univ Fed Fluminense, Dept Fis Quim, Inst Quim, Outeiro Sao Joao Batista S-N, BR-24020150 Niteroi, RJ, Brazil.
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- Araujo, C. Moyses (författare)
- Uppsala universitet,Materialteori,Uppsala universitet, Materialteori
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- Brandell, Daniel, 1975- (författare)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- Pergamon-Elsevier, 2017
- 2017
- Engelska.
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Ingår i: Electrochimica Acta. - : Pergamon-Elsevier. - 0013-4686 .- 1873-3859. ; 234, s. 43-51
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Li-battery
- Polymer Electrolyte
- Li-metal
- Molecular Dynamics
- Chemistry - Materials Science
- Kemi - materialvetenskap
- Chemistry - Physical Chemistry
- Kemi - fysikalisk kemi
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- art (ämneskategori)
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