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Title: Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study

Abstract

Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as the main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of “cathode electrolyte interphase” (CEI) films, partly or completely consisting of electrolyte decomposition products, has also recently been demonstrated to correlate with battery cycling behavior at high potentials. Therefore, using density functional theory calculations, the hybrid PBE0 functional, and the (001) surfaces of spinel oxides as models, we examine these two interrelated processes. Consistent with previous calculations, ethylene carbonate (EC) solvent molecules are predicted to be readily oxidized on the LixMn2O4 (001) surface at modest operational voltages, forming adsorbed organic fragments. Further oxidative decomposition of such CEI fragments to release CO2 gas is however predicted to require higher voltages consistent with LixNi0.5Mn1.5O4 (LNMO) at smaller x values. We argue that multistep reactions, involving first formation of CEI films and then further oxidization of CEI at higher potentials, are most relevant to capacity fade. Additionally, mechanisms associated with dissolution or oxidation of native Li2CO3 films, which are removed before the electrolyte is in contact with oxide surfaces, are also explored.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Bar-Ilan Univ., Ramat Gan (Israel)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Israel National Research Center for Electrochemical Propulsion (INREP)
OSTI Identifier:
1634801
Report Number(s):
SAND-2020-5602J
Journal ID: ISSN 0021-9606; 686409
Grant/Contract Number:  
AC04-94AL85000; SC0001160; NA0003525; 2028/17; 2209/17
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interfacial structure and dynamics for electrochemical energy storage; density functional theory; mass spectrometry; transition state theory; interphases; electrolytes; batteries

Citation Formats

Leung, Kevin, Sharma, Rosy, and Noked, Malachi. Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5131447.
Leung, Kevin, Sharma, Rosy, & Noked, Malachi. Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study. United States. https://doi.org/10.1063/1.5131447
Leung, Kevin, Sharma, Rosy, and Noked, Malachi. Wed . "Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study". United States. https://doi.org/10.1063/1.5131447. https://www.osti.gov/servlets/purl/1634801.
@article{osti_1634801,
title = {Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study},
author = {Leung, Kevin and Sharma, Rosy and Noked, Malachi},
abstractNote = {Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as the main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of “cathode electrolyte interphase” (CEI) films, partly or completely consisting of electrolyte decomposition products, has also recently been demonstrated to correlate with battery cycling behavior at high potentials. Therefore, using density functional theory calculations, the hybrid PBE0 functional, and the (001) surfaces of spinel oxides as models, we examine these two interrelated processes. Consistent with previous calculations, ethylene carbonate (EC) solvent molecules are predicted to be readily oxidized on the LixMn2O4 (001) surface at modest operational voltages, forming adsorbed organic fragments. Further oxidative decomposition of such CEI fragments to release CO2 gas is however predicted to require higher voltages consistent with LixNi0.5Mn1.5O4 (LNMO) at smaller x values. We argue that multistep reactions, involving first formation of CEI films and then further oxidization of CEI at higher potentials, are most relevant to capacity fade. Additionally, mechanisms associated with dissolution or oxidation of native Li2CO3 films, which are removed before the electrolyte is in contact with oxide surfaces, are also explored.},
doi = {10.1063/1.5131447},
journal = {Journal of Chemical Physics},
number = 23,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

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