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Study of the initial stage of solid electrolyte interphase formation upon chemical reaction of lithium metal and N-methyl-N-propyl-pyrrolidinium-bis(fluorosulfonyl)imide

Budi, Akin, Basile, Andrew, Opletal, George, Hollenkamp, Anthony F., Best, Adam S., Rees, Robert J., Bhatt, Anand I., O'Mullane, Anthony P. and Russo, Salvy P. 2012, Study of the initial stage of solid electrolyte interphase formation upon chemical reaction of lithium metal and N-methyl-N-propyl-pyrrolidinium-bis(fluorosulfonyl)imide, Journal of physical chemistry C, vol. 116, no. 37, pp. 19789-19797, doi: 10.1021/jp304581g.

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Title Study of the initial stage of solid electrolyte interphase formation upon chemical reaction of lithium metal and N-methyl-N-propyl-pyrrolidinium-bis(fluorosulfonyl)imide
Author(s) Budi, Akin
Basile, AndrewORCID iD for Basile, Andrew orcid.org/0000-0001-5552-9591
Opletal, George
Hollenkamp, Anthony F.
Best, Adam S.
Rees, Robert J.
Bhatt, Anand I.
O'Mullane, Anthony P.
Russo, Salvy P.
Journal name Journal of physical chemistry C
Volume number 116
Issue number 37
Start page 19789
End page 19797
Total pages 9
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2012-09-20
ISSN 1932-7447
1932-7455
Summary Chemical reaction studies of N-methyl-N-propyl-pyrrolidinium- bis(fluorosulfonyl)imide-based ionic liquid with the lithium metal surface were performed using ab initio molecular dynamics (aMD) simulations and X-ray Photoelectron Spectroscopy (XPS). The molecular dynamics simulations showed rapid and spontaneous decomposition of the ionic liquid anion, with subsequent formation of long-lived species such as lithium fluoride. The simulations also revealed the cation to retain its structure by generally moving away from the lithium surface. The XPS experiments showed evidence of decomposition of the anion, consistent with the aMD simulations and also of cation decomposition and it is envisaged that this is due to the longer time scale for the XPS experiment compared to the time scale of the aMD simulation. Overall experimental results confirm the majority of species suggested by the simulation. The rapid chemical decomposition of the ionic liquid was shown to form a solid electrolyte interphase composed of the breakdown products of the ionic liquid components in the absence of an applied voltage.
Language eng
DOI 10.1021/jp304581g
Field of Research 030299 Inorganic Chemistry not elsewhere classified
030301 Chemical Characterisation of Materials
091205 Functional Materials
020403 Condensed Matter Modelling and Density Functional Theory
09 Engineering
03 Chemical Sciences
10 Technology
Socio Economic Objective 850602 Energy Storage (excl. Hydrogen)
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2012, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30086659

Document type: Journal Article
Collection: Institute for Frontier Materials
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