Electron leakage through heterogeneous LiF on lithium–metal battery anodes
Journal Article
·
· Physical Chemistry Chemical Physics. PCCP
- 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.
- 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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