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Title: The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics

Abstract

Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ → Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4$$-$$ and BF4$$-$$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

Authors:
 [1];  [1];  [2];  [2];  [1]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technology Division
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences & Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Joint Center for Energy Storage Research (JCESR)
OSTI Identifier:
1512118
Alternate Identifier(s):
OSTI ID: 1253577
Grant/Contract Number:  
AC02-05CH11231; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 137; Journal Issue: 9; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Rajput, Nav Nidhi, Qu, Xiaohui, Sa, Niya, Burrell, Anthony K., and Persson, Kristin A. The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics. United States: N. p., 2015. Web. doi:10.1021/jacs.5b01004.
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Rajput, Nav Nidhi, Qu, Xiaohui, Sa, Niya, Burrell, Anthony K., & Persson, Kristin A. The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics. United States. https://doi.org/10.1021/jacs.5b01004
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Rajput, Nav Nidhi, Qu, Xiaohui, Sa, Niya, Burrell, Anthony K., and Persson, Kristin A. Tue . "The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics". United States. https://doi.org/10.1021/jacs.5b01004. https://www.osti.gov/servlets/purl/1512118.
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@article{osti_1512118,
title = {The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics},
author = {Rajput, Nav Nidhi and Qu, Xiaohui and Sa, Niya and Burrell, Anthony K. and Persson, Kristin A.},
abstractNote = {Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ → Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4$-$ and BF4$-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.},
doi = {10.1021/jacs.5b01004},
journal = {Journal of the American Chemical Society},
number = 9,
volume = 137,
place = {United States},
year = {Tue Feb 10 00:00:00 EST 2015},
month = {Tue Feb 10 00:00:00 EST 2015}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1021/jacs.5b01004
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Cited by: 212 works
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Figures / Tables:

Figure 1 Figure 1: Solvent and salt anions of the electrolyte matrix. aDimethylamine. bAcetonitrile. cDimethyl sulfoxide. dTetrahydrofuran. eDimethoxyethane. fDiglyme. gTetraglyme. hBis(trimethylsilyl)amide. IBis(malonato)borate. jBorohydride. kTricyanomethanide. lTetrafluoroborate. mBis(trifluoromethane)sulfonamide. nEthoxide. oTetraphenylborate.
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    Crystallographic Insight into the Mg 2+ Coordination Mode and N(SO 2 CF 3 ) 2 - Anion Conformation in Mg[N(SO 2 CF 3 ) 2 ] 2 and Its Adducts : Crystallographic Insight into the Mg
    journal, February 2017

    • Veryasov, Gleb; Harinaga, Ukyo; Matsumoto, Kazuhiko
    • European Journal of Inorganic Chemistry, Vol. 2017, Issue 7
    • DOI: 10.1002/ejic.201601305

    Reversible S 0 /MgS x Redox Chemistry in a MgTFSI 2 /MgCl 2 /DME Electrolyte for Rechargeable Mg/S Batteries
    journal, September 2017

    • Gao, Tao; Hou, Singyuk; Wang, Fei
    • Angewandte Chemie International Edition, Vol. 56, Issue 43
    • DOI: 10.1002/anie.201708241

    Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles
    journal, April 2019

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