Fluoride-ion solvation in non-aqueous electrolyte solutions

doi:10.1039/C9QM00512A

This content will become publicly available on October 16, 2020

Title: Fluoride-ion solvation in non-aqueous electrolyte solutions

Abstract

Non-aqueous electrolytes comprising the fluoride ion are characterized using a variety of experimental and computational methods.

Authors:

^[1];

^[2]; Kim, Jeongmin ^[2];

^[2]; Momčilović, Nebojša ^[2]; Billings, Keith J. ^[1];

^[2];

^[1]

Electrochemical Technologies Group, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, USA
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, USA

Publication Date:: 2019-11-21

Sponsoring Org.:: USDOE

OSTI Identifier:: 1571540

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Materials Chemistry Frontiers

Additional Journal Information:: Journal Name: Materials Chemistry Frontiers Journal Volume: 3 Journal Issue: 12; Journal ID: ISSN 2052-1537

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Davis, Victoria K., Munoz, Stephen, Kim, Jeongmin, Bates, Christopher M., Momčilović, Nebojša, Billings, Keith J., Miller, Thomas F., Grubbs, Robert H., and Jones, Simon C. Fluoride-ion solvation in non-aqueous electrolyte solutions.  United Kingdom: N. p., 2019. 
        Web.  doi:10.1039/C9QM00512A.

Copy to clipboard


                    Davis, Victoria K., Munoz, Stephen, Kim, Jeongmin, Bates, Christopher M., Momčilović, Nebojša, Billings, Keith J., Miller, Thomas F., Grubbs, Robert H., & Jones, Simon C. Fluoride-ion solvation in non-aqueous electrolyte solutions.  United Kingdom.  doi:10.1039/C9QM00512A.

Copy to clipboard


                    Davis, Victoria K., Munoz, Stephen, Kim, Jeongmin, Bates, Christopher M., Momčilović, Nebojša, Billings, Keith J., Miller, Thomas F., Grubbs, Robert H., and Jones, Simon C. Thu .  
        "Fluoride-ion solvation in non-aqueous electrolyte solutions".  United Kingdom.  doi:10.1039/C9QM00512A.

Copy to clipboard


                    
@article{osti_1571540,

  title        = {Fluoride-ion solvation in non-aqueous electrolyte solutions},

  author       = {Davis, Victoria K. and Munoz, Stephen and Kim, Jeongmin and Bates, Christopher M. and Momčilović, Nebojša and Billings, Keith J. and Miller, Thomas F. and Grubbs, Robert H. and Jones, Simon C.},

  abstractNote = {Non-aqueous electrolytes comprising the fluoride ion are characterized using a variety of experimental and computational methods.},

  doi          = {10.1039/C9QM00512A},

  journal      = {Materials Chemistry Frontiers},

  number       = 12,

  volume       = 3,

  place        = {United Kingdom},

  year         = {2019},

  month        = {11}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

This content will become publicly available on October 16, 2020

Publisher's Version of Record

DOI: 10.1039/C9QM00512A

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Syntheses, properties, and structures of anhydrous tetramethylammonium fluoride and its 1:1 adduct with trans-3-amino-2-butenenitrile
journal, October 1990

Christe, Karl O.; Wilson, William W.; Wilson, Richard D.
Journal of the American Chemical Society, Vol. 112, Issue 21
DOI: 10.1021/ja00177a025

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes
journal, January 2017

Savoie, Brett M.; Webb, Michael A.; Miller, Thomas F.
The Journal of Physical Chemistry Letters, Vol. 8, Issue 3
DOI: 10.1021/acs.jpclett.6b02662

Introducing Interlayer Electrolytes: Toward Room-Temperature High-Potential Solid-State Rechargeable Fluoride Ion Batteries
journal, January 2019

Mohammad, Irshad; Witter, Raiker; Fichtner, Maximilian
ACS Applied Energy Materials, Vol. 2, Issue 2
DOI: 10.1021/acsaem.8b02166

Reaction of the fluoride anion with acetonitrile. Chloroform and methylene chloride
journal, April 1990

Christe, Karl O.; Wilson, William W.
Journal of Fluorine Chemistry, Vol. 47, Issue 1
DOI: 10.1016/S0022-1139(00)80453-4

Carbon acids. 13. Acidifying effects of phenylthio substituents
journal, January 1977

Bordwell, F. G.; Bares, Joseph E.; Bartmess, John E.
The Journal of Organic Chemistry, Vol. 42, Issue 2
DOI: 10.1021/jo00422a033

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
journal, May 2009

Fennell, Christopher J.; Bizjak, Alan; Vlachy, Vojko
The Journal of Physical Chemistry B, Vol. 113, Issue 19
DOI: 10.1021/jp809782z

Stabilization and Extraction of Fluoride Anion Using a Tetralactam Receptor
journal, January 2019

Liu, Wenqi; Oliver, Allen G.; Smith, Bradley D.
The Journal of Organic Chemistry, Vol. 84, Issue 7
DOI: 10.1021/acs.joc.9b00042

Room-Temperature, Rechargeable Solid-State Fluoride-Ion Batteries
journal, August 2018

Mohammad, Irshad; Witter, Raiker; Fichtner, Maximilian
ACS Applied Energy Materials, Vol. 1, Issue 9
DOI: 10.1021/acsaem.8b00864

A fluoride-doped PEG matrix as an electrolyte for anion transportation in a room-temperature fluoride ion battery
journal, January 2014

Gschwind, Fabienne; Zao-Karger, Zhirong; Fichtner, Maximilian
J. Mater. Chem. A, Vol. 2, Issue 5
DOI: 10.1039/C3TA13881J

Anhydrous Tetrabutylammonium Fluoride
journal, February 2005

Sun, Haoran; DiMagno, Stephen G.
Journal of the American Chemical Society, Vol. 127, Issue 7
DOI: 10.1021/ja0440497

Correlations from Ion Pairing and the Nernst-Einstein Equation
journal, April 2019

France-Lanord, Arthur; Grossman, Jeffrey C.
Physical Review Letters, Vol. 122, Issue 13
DOI: 10.1103/PhysRevLett.122.136001

Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014

Xu, Kang
Chemical Reviews, Vol. 114, Issue 23
DOI: 10.1021/cr500003w

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells
journal, December 2018

Davis, Victoria K.; Bates, Christopher M.; Omichi, Kaoru
Science, Vol. 362, Issue 6419
DOI: 10.1126/science.aat7070

Fluoride ion batteries: Theoretical performance, safety, toxicity, and a combinatorial screening of new electrodes
journal, February 2016

Gschwind, F.; Rodriguez-Garcia, G.; Sandbeck, D. J. S.
Journal of Fluorine Chemistry, Vol. 182
DOI: 10.1016/j.jfluchem.2015.12.002

Acyl Azolium Fluorides for Room Temperature Nucleophilic Aromatic Fluorination of Chloro- and Nitroarenes
journal, March 2015

Ryan, Sarah J.; Schimler, Sydonie D.; Bland, Douglas C.
Organic Letters, Vol. 17, Issue 8
DOI: 10.1021/acs.orglett.5b00538

Synthesis, Characterization, and Reactivity of Thermally Stable Anhydrous Quaternary Ammonium Fluorides
journal, May 2017

Elias, Shlomi; Karton-Lifshin, Naama; Yehezkel, Lea
Organic Letters, Vol. 19, Issue 12
DOI: 10.1021/acs.orglett.6b03864

Electrochemical Performance of a Bismuth Fluoride Electrode in a Reserve-Type Fluoride Shuttle Battery
journal, January 2017

Konishi, Hiroaki; Minato, Taketoshi; Abe, Takeshi
Journal of The Electrochemical Society, Vol. 164, Issue 14
DOI: 10.1149/2.0931714jes

Similar records in OSTI.GOV collections:

X-ray absorption spectroscopy of LiBF ₄ in propylene carbonate. A model lithium ion battery electrolyte

Journal Article Smith, Jacob W. ; Lam, Royce K. ; Sheardy, Alex T. ; ... - Physical Chemistry Chemical Physics. PCCP (Print)

Since their introduction into the commercial marketplace in 1991, lithium ion batteries have become increasingly ubiquitous in portable technology. Nevertheless, improvements to existing battery technology are necessary to expand their utility for larger-scale applications, such as electric vehicles. Advances may be realized from improvements to the liquid electrolyte; however, current understanding of the liquid structure and properties remains incomplete. X-ray absorption spectroscopy of solutions of LiBF ₄ in propylene carbonate (PC), interpreted using first-principles electronic structure calculations within the eXcited electron and Core Hole (XCH) approximation, yields new insight into the solvation structure of the Li ⁺ ion in thismore »« less
Cited by 23
DOI: 10.1039/C4CP03240C

Full Text Available
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

Journal Article Canepa, Pieremanuele ; Jayaraman, Saivenkataraman ; Cheng, Lei ; ... - Energy & Environmental Science

Non-aqueous Mg-ion batteries offer a promising way to overcome safety, costs, and energy density limitations of state-of-the-art Li-ion battery technology. Here, we present a rigorous analysis of the magnesium aluminum chloride complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use ab initio calculations and classical molecular dynamics simulations to interrogate the MACC electrolyte composition with the goal of addressing two urgent questions that have puzzled battery researchers: (i) the functional species of the electrolyte, and (ii) the complex equilibria regulating the MACC speciation after prolonged electrochemical cycling, a process termedmore »« less
Cited by 53
DOI: 10.1039/c5ee02340h

Full Text Available
Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

Journal Article Sundararaman, Ravishankar ; Letchworth-Weaver, Kendra ; Schwarz, Kathleen A. - Journal of Chemical Physics

Here, reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric andmore »« less
Cited by 4
DOI: 10.1063/1.5024219

Full Text Available
First Principles Simulations fo the Supercritical Behavior of Ore Forming Fluids

Technical Report Weare, John H

Abstract of Selected Research Progress: I. First-principles simulation of solvation structure and deprotonation reactions of ore forming metal ions in very nonideal solutions: Advances in algorithms and computational performance achieved in this grant period have allowed the atomic level dynamical simulation of complex nanoscale materials using interparticle forces calculated directly from an accurate density functional solution to the electronic Schr dinger equation (ab-initio molecular dynamics, AIMD). Focus of this program was on the prediction and analysis of the properties of environmentally important ions in aqueous solutions. AIMD methods have provided chemical interpretations of these very complex systems with an unprecedentedmore »« less
DOI: 10.2172/1074367

Full Text Available
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

Journal Article Pham, Tuan Anh ; Govoni, Marco ; Seidel, Robert ; ... - Science Advances

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecularmore »« less
DOI: 10.1126/sciadv.1603210

Similar Records

This content will become publicly available on October 16, 2020

Title: Fluoride-ion solvation in non-aqueous electrolyte solutions

Abstract

Citation Formats

Syntheses, properties, and structures of anhydrous tetramethylammonium fluoride and its 1:1 adduct with trans-3-amino-2-butenenitrile journal, October 1990

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes journal, January 2017

Introducing Interlayer Electrolytes: Toward Room-Temperature High-Potential Solid-State Rechargeable Fluoride Ion Batteries journal, January 2019

Reaction of the fluoride anion with acetonitrile. Chloroform and methylene chloride journal, April 1990

Carbon acids. 13. Acidifying effects of phenylthio substituents journal, January 1977

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions journal, May 2009

Stabilization and Extraction of Fluoride Anion Using a Tetralactam Receptor journal, January 2019

Room-Temperature, Rechargeable Solid-State Fluoride-Ion Batteries journal, August 2018

A fluoride-doped PEG matrix as an electrolyte for anion transportation in a room-temperature fluoride ion battery journal, January 2014

Anhydrous Tetrabutylammonium Fluoride journal, February 2005

Correlations from Ion Pairing and the Nernst-Einstein Equation journal, April 2019

Electrolytes and Interphases in Li-Ion Batteries and Beyond journal, October 2014

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells journal, December 2018

Fluoride ion batteries: Theoretical performance, safety, toxicity, and a combinatorial screening of new electrodes journal, February 2016

Acyl Azolium Fluorides for Room Temperature Nucleophilic Aromatic Fluorination of Chloro- and Nitroarenes journal, March 2015

Synthesis, Characterization, and Reactivity of Thermally Stable Anhydrous Quaternary Ammonium Fluorides journal, May 2017

Electrochemical Performance of a Bismuth Fluoride Electrode in a Reserve-Type Fluoride Shuttle Battery journal, January 2017

Syntheses, properties, and structures of anhydrous tetramethylammonium fluoride and its 1:1 adduct with trans-3-amino-2-butenenitrile
journal, October 1990

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes
journal, January 2017

Introducing Interlayer Electrolytes: Toward Room-Temperature High-Potential Solid-State Rechargeable Fluoride Ion Batteries
journal, January 2019

Reaction of the fluoride anion with acetonitrile. Chloroform and methylene chloride
journal, April 1990

Carbon acids. 13. Acidifying effects of phenylthio substituents
journal, January 1977

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
journal, May 2009

Stabilization and Extraction of Fluoride Anion Using a Tetralactam Receptor
journal, January 2019

Room-Temperature, Rechargeable Solid-State Fluoride-Ion Batteries
journal, August 2018

A fluoride-doped PEG matrix as an electrolyte for anion transportation in a room-temperature fluoride ion battery
journal, January 2014

Anhydrous Tetrabutylammonium Fluoride
journal, February 2005

Correlations from Ion Pairing and the Nernst-Einstein Equation
journal, April 2019

Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells
journal, December 2018

Fluoride ion batteries: Theoretical performance, safety, toxicity, and a combinatorial screening of new electrodes
journal, February 2016

Acyl Azolium Fluorides for Room Temperature Nucleophilic Aromatic Fluorination of Chloro- and Nitroarenes
journal, March 2015

Synthesis, Characterization, and Reactivity of Thermally Stable Anhydrous Quaternary Ammonium Fluorides
journal, May 2017

Electrochemical Performance of a Bismuth Fluoride Electrode in a Reserve-Type Fluoride Shuttle Battery
journal, January 2017