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

Leung, Kevin; Sharma, Rosy; Noked, Malachi

doi:10.1063/1.5131447

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

Journal Article · Tue Dec 17 23:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5131447· OSTI ID:1634801

^[1]; ^[2]; Noked, Malachi ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Bar-Ilan Univ., Ramat Gan (Israel)

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 Li_xMn₂O₄ (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 Li_xNi_0.5Mn_1.5O₄ (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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Israel National Research Center for Electrochemical Propulsion (INREP)

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

OSTI ID:: 1634801

Report Number(s):: SAND--2020-5602J; 686409

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Effects of Commonly Evolved Solid-Electrolyte-Interphase (SEI) Reaction Product Gases on the Cycle Life of Li-Ion Full Cells Ma, Yonghui; Feng, Lin; Tang, Ching-Yen Journal of The Electrochemical Society, Vol. 165, Issue 13 https://doi.org/10.1149/2.0691813jes	journal	January 2018
The Investigation of Electrolyte Oxidation and Film Deposition Characteristics at High Potentials in a Carbonate-Based Electrolyte Using Pt Electrode Yoon, Taeho; Lee, Taejin; Soon, Jiyong Journal of The Electrochemical Society, Vol. 165, Issue 5 https://doi.org/10.1149/2.0931805jes	journal	January 2018
Theoretical Insights into Oxidation States of Transition Metals at (001) and (111) LiNi _0.5 Mn _1.5 O ₄ Spinel Surfaces Intan, Nadia N.; Klyukin, Konstantin; Alexandrov, Vitaly Journal of The Electrochemical Society, Vol. 165, Issue 5 https://doi.org/10.1149/2.1251805jes	journal	January 2018
The absolute electrode potential: an explanatory note (Recommendations 1986) Trasatti, S. Pure and Applied Chemistry, Vol. 58, Issue 7 https://doi.org/10.1351/pac198658070955	journal	January 1986
Evolution of the Electrode-Electrolyte Interface of LiNi0.8Co0.15Al0.05O2 Electrodes Due to Electrochemical and Thermal Stress Lebens-Higgins, Zw; Sallis, S.; Faenza, Nv Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.23764	text	January 2018
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First Principles Modeling of the Initial Stages of Organic Solvent Decomposition on Li(x)Mn(2)O(4) (100) Surfaces Leung, Kevin arXiv https://doi.org/10.48550/arxiv.1209.3428	text	January 2012
Predicting the Voltage Dependence of Interfacial Electrochemical Processes at Lithium-Intercalated Graphite Edge Planes Leung, Kevin arXiv https://doi.org/10.48550/arxiv.1502.00187	text	January 2015
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