Ion transport in polycarbonate based solid polymer electrolytes: experimental and computational investigations
Journal article, 2016

Among the alternative host materials for solid polymer electrolytes (SPEs), polycarbonates have recently shown promising functionality in all-solid-state lithium batteries from ambient to elevated temperatures. While the computational and experimental investigations of ion conduction in conventional polyethers have been extensive, the ion transport in polycarbonates has been much less studied. The present work investigates the ionic transport behavior in SPEs based on poly(trimethylene carbonate) (PTMC) and its co-polymer with epsilon-caprolactone (CL) via both experimental and computational approaches. FTIR spectra indicated a preferential local coordination between Li+ and ester carbonyl oxygen atoms in the P(TMC20CL80) co-polymer SPE. Diffusion NMR revealed that the co-polymer SPE also displays higher ion mobilities than PTMC. For both systems, locally oriented polymer domains, a few hundred nanometers in size and with limited connections between them, were inferred from the NMR spin relaxation and diffusion data. Potentiostatic polarization experiments revealed notably higher cationic transference numbers in the polycarbonate based SPEs as compared to conventional polyether based SPEs. In addition, MD simulations provided atomic-scale insight into the structure-dynamics properties, including confirmation of a preferential Li+-carbonyl oxygen atom coordination, with a preference in coordination to the ester based monomers. A coupling of the Li-ion dynamics to the polymer chain dynamics was indicated by both simulations and experiments.


B. Sun

Uppsala University

J. Mindemark

Uppsala University

E. V. Morozov

Royal Institute of Technology (KTH)

L. T. Costa

Universidade Federal Fluminense

Martin Bergman

Chalmers, Physics, Condensed Matter Physics

Patrik Johansson

Chalmers, Physics, Condensed Matter Physics

Y. Fang

Royal Institute of Technology (KTH)

I. Furo

Royal Institute of Technology (KTH)

D. Brandell

Uppsala University

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 18 14 9504-9513

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Materials Science

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Physical Chemistry

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