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., & 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. The Journal of Physical Chemistry C, 116(37), pp. 19789-19797.

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Abstract

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.

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ID Code: 64323
Item Type: Journal Article
Refereed: Yes
Additional Information: Published prior to commencement at QUT
DOI: 10.1021/jp304581g
ISSN: 1932-7455
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 19 Nov 2013 01:06
Last Modified: 21 Nov 2013 04:21

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