Insights into the transport of alkali metal ions doped into a plastic crystal electrolyte

Chen, Fangfang, Pringle, Jennifer M. and Forsyth, Maria 2015, Insights into the transport of alkali metal ions doped into a plastic crystal electrolyte, Chemistry of materials, vol. 27, no. 7, pp. 2666-2672.

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Title Insights into the transport of alkali metal ions doped into a plastic crystal electrolyte
Author(s) Chen, FangfangORCID iD for Chen, Fangfang orcid.org/0000-0002-8004-1720
Pringle, Jennifer M.ORCID iD for Pringle, Jennifer M. orcid.org/0000-0002-2729-2838
Forsyth, MariaORCID iD for Forsyth, Maria orcid.org/0000-0002-4273-8105
Journal name Chemistry of materials
Volume number 27
Issue number 7
Start page 2666
End page 2672
Total pages 7
Publisher American Chemical Society
Place of publication Washington, D.C
Publication date 2015-04-14
ISSN 0897-4756
1520-5002
Keyword(s) Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
MOLECULAR-DYNAMICS SIMULATION
BATTERIES
CONDUCTIVITY
LIQUIDS
MIXTURES
DENSITY
SALT
MECHANISM
Summary The application of organic ionic plastic crystals (OIPCs) as a new class of solid electrolyte for energy storage devices such as lithium batteries and, more recently, sodium batteries is attracting increasing attention. Key to this is achieving sufficient target ion transport through the material. This requires fundamental understanding of the structure and dynamics of OIPCs that have been doped with the necessary lithium or sodium salts. Here we report, for the first time, the atomic level structure and transport of both lithium and sodium ions in the plastic crystalline phases of an OIPC diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate. These molecular dynamics simulations reveal two types of coordination geometries of the alkali metal ion first solvation shells, which cooperate closely with the metal ion hopping motion. The significantly different ion migration rates between two metal ion doped systems could also be related to the differences in solvation structures.
Language eng
Field of Research 030799 Theoretical and Computational Chemistry not elsewhere classified
030607 Transport Properties and Non-equilibrium Processes
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2015, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30071938

Document type: Journal Article
Collections: Institute for Frontier Materials
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