Electron leakage through heterogeneous LiF on lithium–metal battery anodes. Issue 5 (3rd February 2021)

• Record Type: Journal Article
• Authors: Smeu, Manuel; Leung, Kevin
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 5(2020)
• Page Start: 3214
• Page End: 3218
• Publication Date: 2021-02-03
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp06310j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The solid–electrolyte interphase (SEI) that forms on lithium ion battery (LIB) anodes prevents degradation-causing transfer of electrons to the electrolyte. Abstract : 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.