Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

Camacho-Forero, Luis E.; Smith, Taylor W.; Bertolini, Samuel; Balbuena, Perla B.

doi:10.1021/acs.jpcc.5b08254

Title: Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

Journal Article · Wed Nov 11 00:00:00 EST 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b08254· OSTI ID:1430361

Camacho-Forero, Luis E. ^[1]; Smith, Taylor W. ^[2]; Bertolini, Samuel ^[2]; Balbuena, Perla B. ^[2]

Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering
Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering. Dept. of Materials Science and Engineering

Due to their high energy density and reduced cost, lithium–sulfur batteries are promising alternatives for applications such as electrical vehicles. However, a number of technical challenges need to be overcome in order to make them feasible for commercial uses. These challenges arise from the battery highly interconnected chemistry, which besides the electrochemical reactions includes side reactions at both electrodes and migration of soluble polysulfide (PS) species produced at the cathode to the anode side. The presence of such PS species alters the already complex reactivity of the Li anode. In this paper, interfacial reactions occurring at the surface of Li metal anodes due to electrochemical instability of the electrolyte components and PS species are investigated with density functional theory and ab initio molecular dynamics methods. It is found that the bis(trifluoromethane)sulfonimide lithium salt reacts very fast when in contact with the Li surface, and anion decomposition precedes salt dissociation. The anion decomposition mechanisms are fully elucidated. Two of the typical solvents used in Li–S technology, 1,3-dioxolane and 1,2-dimethoxyethane, are found stable during the entire simulation length, in contrast with the case of ethylene carbonate that is rapidly decomposed by sequential 2- or 4-electron mechanisms. Finally, on the other hand, the fast reactivity of the soluble PS species alters the side reactions because the PS totally decomposes before any of the electrolyte components forming Li₂S on the anode surface.

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Research Organization:: Texas A & M Univ., College Station, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: EE0006832

OSTI ID:: 1430361

Journal Information:: Journal of Physical Chemistry. C, Vol. 119, Issue 48; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 124 works

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