Surface-Mediated Solvent Decomposition in Li–Air Batteries: Impact of Peroxide and Superoxide Surface Terminations

Kumar, Nitin; Radin, Maxwell D.; Wood, Brandon C.; Ogitsu, Tadashi; Siegel, Donald J.

doi:10.1021/acs.jpcc.5b00256

Surface-Mediated Solvent Decomposition in Li–Air Batteries: Impact of Peroxide and Superoxide Surface Terminations

Journal Article · Mon Apr 13 00:00:00 EDT 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b00256· OSTI ID:1325870

Kumar, Nitin ^[1]; Radin, Maxwell D. ^[2]; Wood, Brandon C. ^[3]; Ogitsu, Tadashi ^[3]; Siegel, Donald J. ^[4]

Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Mechanical Engineering
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Mechanical Engineering and Applied Physics Program

A viable Li/O₂ battery will require the development of stable electrolytes that do not continuously decompose during cell operation. In some recent experiments it is suggested that reactions occurring at the interface between the liquid electrolyte and the solid lithium peroxide (Li₂O₂) discharge phase are a major contributor to these instabilities. To clarify the mechanisms associated with these reactions, a variety of atomistic simulation techniques, classical Monte Carlo, van der Waals-augmented density functional theory, ab initio molecular dynamics, and various solvation models, are used to study the initial decomposition of the common electrolyte solvent, dimethoxyethane (DME), on surfaces of Li₂O₂. Comparisons are made between the two predominant Li₂O₂ surface charge states by calculating decomposition pathways on peroxide-terminated (O₂^2–) and superoxide-terminated (O₂^1–) facets. For both terminations, DME decomposition proceeds exothermically via a two-step process comprised of hydrogen abstraction (H-abstraction) followed by nucleophilic attack. In the first step, abstracted H dissociates a surface O₂ dimer, and combines with a dissociated oxygen to form a hydroxide ion (OH^–). In the remaining surface oxygen then attacks the DME, resulting in a DME fragment that is strongly bound to the Li₂O₂ surface. DME decomposition is predicted to be more exothermic on the peroxide facet; nevertheless, the rate of DME decomposition is faster on the superoxide termination. The impact of solvation (explicit vs implicit) and an applied electric field on the reaction energetics are investigated. Finally, our calculations suggest that surface-mediated electrolyte decomposition should out-pace liquid-phase processes such as solvent auto-oxidation by dissolved O₂.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1325870

Report Number(s):: LLNL-JRNL--666496

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 17 Vol. 119; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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