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Title: The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation

Abstract

© 2019 The Authors Fluoroethylene carbonate (FEC) has been proposed as an effective electrolyte additive that enhances the stability and elasticity of the solid electrolyte interphase (SEI) of emerging Si and Li metal anodes. However, uncertainties still remain on the exact mechanism through which FEC alters the electrolyte decomposition and SEI formation process. Herein, the influence of FEC on LiPF6/ethylene carbonate (EC) electrolytes for Si anodes is investigated through classical molecular dynamics, Fourier-transform infrared spectroscopy, and quantum chemical calculations. Albeit a minority species, FEC is found to significantly modify the solvation structure and reduction behavior of the electrolyte while being innocuous to transport properties. Even with limited 10% of FEC, the Li+ solvation structure exhibits a notably higher contact-ion pair ratio (14%) than the parent EC electrolyte (6%). Moreover, FEC itself, as a new fluorine-containing species, appears in 1/5 of the Li+ solvation shells. The Li+-coordinated FEC is found to reduce prior to EC and uncoordinated FEC which will passivate the anode surface at an early onset (ca. 0.3 V higher than EC) by forming LiF. The critical role of FEC in tailoring the Li+ solvation structure and as-formed protective SEI composition provides mechanistic insight that will aid in themore » rational design of novel electrolytes.« less

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1562977
Alternate Identifier(s):
OSTI ID: 1558552; OSTI ID: 1656538
Grant/Contract Number:  
AC02-05CH11231; AC05-00OR22725
Resource Type:
Published Article
Journal Name:
Nano Energy
Additional Journal Information:
Journal Name: Nano Energy Journal Volume: 64 Journal Issue: C; Journal ID: ISSN 2211-2855
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Silicon anodes; Lithium metal anodes; Fluoroethylene carbonates; Solvation structure; Reduction potential; Solid electrolyte interphases

Citation Formats

Hou, Tingzheng, Yang, Guang, Rajput, Nav Nidhi, Self, Julian, Park, Sang-Won, Nanda, Jagjit, and Persson, Kristin A. The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation. Netherlands: N. p., 2019. Web. doi:10.1016/j.nanoen.2019.103881.
Hou, Tingzheng, Yang, Guang, Rajput, Nav Nidhi, Self, Julian, Park, Sang-Won, Nanda, Jagjit, & Persson, Kristin A. The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation. Netherlands. https://doi.org/10.1016/j.nanoen.2019.103881
Hou, Tingzheng, Yang, Guang, Rajput, Nav Nidhi, Self, Julian, Park, Sang-Won, Nanda, Jagjit, and Persson, Kristin A. Tue . "The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation". Netherlands. https://doi.org/10.1016/j.nanoen.2019.103881.
@article{osti_1562977,
title = {The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation},
author = {Hou, Tingzheng and Yang, Guang and Rajput, Nav Nidhi and Self, Julian and Park, Sang-Won and Nanda, Jagjit and Persson, Kristin A.},
abstractNote = {© 2019 The Authors Fluoroethylene carbonate (FEC) has been proposed as an effective electrolyte additive that enhances the stability and elasticity of the solid electrolyte interphase (SEI) of emerging Si and Li metal anodes. However, uncertainties still remain on the exact mechanism through which FEC alters the electrolyte decomposition and SEI formation process. Herein, the influence of FEC on LiPF6/ethylene carbonate (EC) electrolytes for Si anodes is investigated through classical molecular dynamics, Fourier-transform infrared spectroscopy, and quantum chemical calculations. Albeit a minority species, FEC is found to significantly modify the solvation structure and reduction behavior of the electrolyte while being innocuous to transport properties. Even with limited 10% of FEC, the Li+ solvation structure exhibits a notably higher contact-ion pair ratio (14%) than the parent EC electrolyte (6%). Moreover, FEC itself, as a new fluorine-containing species, appears in 1/5 of the Li+ solvation shells. The Li+-coordinated FEC is found to reduce prior to EC and uncoordinated FEC which will passivate the anode surface at an early onset (ca. 0.3 V higher than EC) by forming LiF. The critical role of FEC in tailoring the Li+ solvation structure and as-formed protective SEI composition provides mechanistic insight that will aid in the rational design of novel electrolytes.},
doi = {10.1016/j.nanoen.2019.103881},
journal = {Nano Energy},
number = C,
volume = 64,
place = {Netherlands},
year = {Tue Oct 01 00:00:00 EDT 2019},
month = {Tue Oct 01 00:00:00 EDT 2019}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.1016/j.nanoen.2019.103881

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Stabilization of Li Metal Anode in DMSO-Based Electrolytes via Optimization of Salt-Solvent Coordination for Li-O 2 Batteries
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Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
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Fluoroethylene Carbonate Additives to Render Uniform Li Deposits in Lithium Metal Batteries
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Importance of Reduction and Oxidation Stability of High Voltage Electrolytes and Additives
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Fluoroethylene Carbonate and Vinylene Carbonate Reduction: Understanding Lithium-Ion Battery Electrolyte Additives and Solid Electrolyte Interphase Formation
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The Critical Role of Fluoroethylene Carbonate in the Gassing of Silicon Anodes for Lithium-Ion Batteries
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Li + Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes
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Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study
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Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions
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Reduction Mechanism of Fluoroethylene Carbonate for Stable Solid-Electrolyte Interphase Film on Silicon Anode
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High rate and stable cycling of lithium metal anode
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