Electron leakage through heterogeneous LiF on lithium–metal battery anodes

Smeu, Manuel; Leung, Kevin

doi:10.1039/d0cp06310j

Title: Electron leakage through heterogeneous LiF on lithium–metal battery anodes

Journal Article · Wed Jan 27 00:00:00 EST 2021 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d0cp06310j· OSTI ID:1778056

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Binghamton Univ. - SUNY, NY (United States). Dept. of Physics
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The solid–electrolyte interphase (SEI) that forms on lithium ion battery (LIB) anodes prevents degradation-causing transfer of electrons to the electrolyte. Grain boundaries (GBs) between different SEI components, like LiF, have been suggested to accelerate Li+ transport. However, using the non-equilibrium Green's function technique with density functional theory (NEGF-DFT), we find that GBs enhance electron tunneling in thin LiF films by 1–2 orders of magnitude, depending on the bias. Extrapolating to thicker films using the Wentzel–Kramers–Brillouin (WKB) method emphasizes that safer batteries require passivation of GBs in the SEI.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000; SC0001160; NA0003525; DESC0001160; 218253

OSTI ID:: 1778056

Alternate ID(s):: OSTI ID: 2325193

Report Number(s):: SAND2021-3687J; 695236

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 23, Issue 5; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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