Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Tu, Yi-Jung; McDaniel, Jesse G.

doi:10.1021/acs.jpcc.1c05698

Title: Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Abstract

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm⁺][BF₄^-] and [BMIm⁺][TFSI^-] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition ofmore »« less

Authors:

Tu, Yi-Jung ^[1];

^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)

Publication Date:: Thu Sep 09 00:00:00 EDT 2021

Research Org.:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1814961

Grant/Contract Number:: SC0020279

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 125; Journal Issue: 37; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrical properties; Electrodes; Electrolytes; Salts; Solvents

Citation Formats


                    Tu, Yi-Jung, and McDaniel, Jesse G. Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers.  United States: N. p., 2021. 
Web.  doi:10.1021/acs.jpcc.1c05698.

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                    Tu, Yi-Jung, & McDaniel, Jesse G. Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers.  United States.  https://doi.org/10.1021/acs.jpcc.1c05698

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                    Tu, Yi-Jung, and McDaniel, Jesse G. Thu .  
"Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers".  United States.  https://doi.org/10.1021/acs.jpcc.1c05698.  https://www.osti.gov/servlets/purl/1814961.

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@article{osti_1814961,

  title        = {Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers},

  author       = {Tu, Yi-Jung and McDaniel, Jesse G.},

  abstractNote = {The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm+][BF4-] and [BMIm+][TFSI-] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.},

  doi          = {10.1021/acs.jpcc.1c05698},

  journal      = {Journal of Physical Chemistry. C},

  number       = 37,

  volume       = 125,

  place        = {United States},

  year         = {Thu Sep 09 00:00:00 EDT 2021},

  month        = {Thu Sep 09 00:00:00 EDT 2021}

}

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journal, March 2008

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Journal of the American Chemical Society, Vol. 130, Issue 9
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journal, January 2012

Stoeckli, Fritz; Centeno, Teresa A.
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Kislenko, Sergey A.; Samoylov, Igor S.; Amirov, Ravil H.
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Baldelli, Steven
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Koh, Ah Reum; Hwang, Byunghyun; Chul Roh, Kwang
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The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
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The Journal of Chemical Physics, Vol. 129, Issue 23
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Title: Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Abstract

Citation Formats

Measurements of Differential Capacitance at Mercury/Room-Temperature Ionic Liquids Interfaces journal, December 2007

Image-charge effects on ion adsorption near aqueous interfaces journal, May 2021

Electric Double-Layer Capacitance of Meso/Macroporous Activated Carbon Fibers Prepared by the Blending Method journal, January 2002

Structure and Orientation of the Imidazolium Cation at the Room-Temperature Ionic Liquid/SiO 2 Interface Measured by Sum-Frequency Vibrational Spectroscopy † journal, May 2007

A new type of high energy asymmetric capacitor with nanoporous carbon electrodes in aqueous electrolyte journal, July 2010

Anomalous or regular capacitance? The influence of pore size dispersity on double-layer formation journal, September 2016

Differential capacitance of the double layer at the electrode/ionic liquids interface journal, January 2010

A simple polarizable model of water based on classical Drude oscillators journal, September 2003

The metal–ionic liquid interface as characterized by impedance spectroscopy and in situ scanning tunneling microscopy journal, January 2018

Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation journal, January 2021

Mean-Field Theory of Electrical Double Layer In Ionic Liquids with Account of Short-Range Correlations journal, January 2017

Enhancement of differential double layer capacitance and charge accumulation by tuning the composition of ionic liquids mixtures journal, January 2018

Differential Capacitance of Room Temperature Ionic Liquids: The Role of Dispersion Forces journal, March 2010

Time-resolved determination of the potential of zero charge at polycrystalline Au/ionic liquid interfaces journal, May 2018

Underscreening, overscreening and double-layer capacitance journal, September 2017

Efficient storage mechanisms for building better supercapacitors journal, May 2016

Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids journal, March 2018

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation journal, November 2012

Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules journal, April 2019

Electrochemical Stability of Ionic Liquids: General Influences and Degradation Mechanisms journal, August 2014

Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures journal, April 2016

Capacitance and Pore-Size Distribution in Aqueous and Nonaqueous Electrolytes Using Various Activated Carbon Electrodes journal, January 2001

A Surprising Failure Mechanism in Symmetric Supercapacitors at High Voltages journal, July 2017

Capacitance Measurements in a Series of Room-Temperature Ionic Liquids at Glassy Carbon and Gold Electrode Interfaces journal, September 2008

Interfacial Ordering and Accompanying Divergent Capacitance at Ionic Liquid-Metal Interfaces journal, December 2015

Preparation of a high surface area microporous carbon having the structural regularity of Y zeolite journal, January 2000

Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces journal, January 2014

Direct Measurement of the Differential Capacitance of Solvent-Free and Dilute Ionic Liquids journal, December 2017

Capacitive Energy Storage: Current and Future Challenges journal, August 2015

Differential Capacitance Measurements in Solvent-Free Ionic Liquids at Hg and C Interfaces journal, January 1997

The electrical double layer at the [BMIM][PF6] ionic liquid/electrode interface – Effect of temperature on the differential capacitance journal, October 2008

Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer journal, September 2006

Formation of New Type of Porous Carbon by Carbonization in Zeolite Nanochannels journal, February 1997

Sum Frequency Generation Spectroscopy and Double-Layer Capacitance Studies of the 1-Butyl-3-Methylimidazolium Dicyanamide−Platinum Interface journal, August 2006

Potential dependent capacitance of [EMIM][TFSI], [N 1114 ][TFSI] and [PYR 13 ][TFSI] ionic liquids on glassy carbon journal, January 2019

Influence of Electronic Polarization on the Structure of Ionic Liquids journal, August 2018

Increasing Capacitance of Zeolite-Templated Carbons in Electric Double Layer Capacitors journal, January 2015

Structural Transition in an Ionic Liquid Controls CO 2 Electrochemical Reduction journal, July 2015

The interface between Au(111) and an ionic liquid journal, August 2010

Electroanalytical Investigation of the Electrode–Electrolyte Interface of Quaternary Ammonium Ionic Liquids: Impact of Alkyl Chain Length and Ether Functionality journal, December 2019

Unequalisation of electrode capacitances for enhanced energy capacity in asymmetrical supercapacitors journal, January 2010

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A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes journal, September 2016

Surface Structure at the Ionic Liquid−Electrified Metal Interface journal, March 2008

Mechanisms and Designs of Asymmetrical Electrochemical Capacitors journal, September 2017

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On the temperature dependence of the double layer capacitance of ionic liquids journal, June 2018

Theoretical Study of EMIM + Adsorption on Silver Electrode Surfaces journal, August 2015

The interface between Au(100) and 1-butyl-3-methyl-imidazolium-hexafluorophosphate journal, January 2011

Asymmetric Behavior of Positive and Negative Electrodes in Carbon/Carbon Supercapacitors and Its Underlying Mechanism journal, October 2016

Understanding the Surface Potential of Water journal, April 2011

Design considerations for ionic liquid based electrochemical double layer capacitors journal, April 2018

Ionic Liquids at Electrified Interfaces journal, March 2014

Electrical Double Layer Structure in Ionic Liquids: An Understanding of the Unusual Capacitance−Potential Curve at a Nonmetallic Electrode journal, February 2009

Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics journal, January 2020

Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern journal, January 2011

Ion Correlation and Collective Dynamics in BMIM/BF 4 -Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit journal, June 2018

Influence of the solvent properties on the characteristics of a double layer capacitor journal, June 2004

Influence of cation chemical composition and structure on the double layer capacitance for Bi(111)|room temperature ionic liquid interface journal, March 2012

Reference Electrode for Ionic Liquids journal, February 2006

Measurements of Differential Capacitance at Mercury/Room-Temperature Ionic Liquids Interfaces
journal, December 2007

Image-charge effects on ion adsorption near aqueous interfaces
journal, May 2021

Electric Double-Layer Capacitance of Meso/Macroporous Activated Carbon Fibers Prepared by the Blending Method
journal, January 2002

Structure and Orientation of the Imidazolium Cation at the Room-Temperature Ionic Liquid/SiO ₂ Interface Measured by Sum-Frequency Vibrational Spectroscopy ^†
journal, May 2007

A new type of high energy asymmetric capacitor with nanoporous carbon electrodes in aqueous electrolyte
journal, July 2010

Anomalous or regular capacitance? The influence of pore size dispersity on double-layer formation
journal, September 2016

Differential capacitance of the double layer at the electrode/ionic liquids interface
journal, January 2010

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journal, September 2003

The metal–ionic liquid interface as characterized by impedance spectroscopy and in situ scanning tunneling microscopy
journal, January 2018

Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation
journal, January 2021

Mean-Field Theory of Electrical Double Layer In Ionic Liquids with Account of Short-Range Correlations
journal, January 2017

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journal, January 2018

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journal, March 2010

Time-resolved determination of the potential of zero charge at polycrystalline Au/ionic liquid interfaces
journal, May 2018

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journal, September 2017

Efficient storage mechanisms for building better supercapacitors
journal, May 2016

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journal, March 2018

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
journal, November 2012

Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules
journal, April 2019

Electrochemical Stability of Ionic Liquids: General Influences and Degradation Mechanisms
journal, August 2014

Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures
journal, April 2016

Capacitance and Pore-Size Distribution in Aqueous and Nonaqueous Electrolytes Using Various Activated Carbon Electrodes
journal, January 2001

A Surprising Failure Mechanism in Symmetric Supercapacitors at High Voltages
journal, July 2017

Capacitance Measurements in a Series of Room-Temperature Ionic Liquids at Glassy Carbon and Gold Electrode Interfaces
journal, September 2008

Interfacial Ordering and Accompanying Divergent Capacitance at Ionic Liquid-Metal Interfaces
journal, December 2015

Preparation of a high surface area microporous carbon having the structural regularity of Y zeolite
journal, January 2000

Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces
journal, January 2014

Direct Measurement of the Differential Capacitance of Solvent-Free and Dilute Ionic Liquids
journal, December 2017

Capacitive Energy Storage: Current and Future Challenges
journal, August 2015

Differential Capacitance Measurements in Solvent-Free Ionic Liquids at Hg and C Interfaces
journal, January 1997

The electrical double layer at the [BMIM][PF6] ionic liquid/electrode interface – Effect of temperature on the differential capacitance
journal, October 2008

Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer
journal, September 2006

Formation of New Type of Porous Carbon by Carbonization in Zeolite Nanochannels
journal, February 1997

Sum Frequency Generation Spectroscopy and Double-Layer Capacitance Studies of the 1-Butyl-3-Methylimidazolium Dicyanamide−Platinum Interface
journal, August 2006

Potential dependent capacitance of [EMIM][TFSI], [N ₁₁₁₄ ][TFSI] and [PYR ₁₃ ][TFSI] ionic liquids on glassy carbon
journal, January 2019

Influence of Electronic Polarization on the Structure of Ionic Liquids
journal, August 2018

Increasing Capacitance of Zeolite-Templated Carbons in Electric Double Layer Capacitors
journal, January 2015

Structural Transition in an Ionic Liquid Controls CO ₂ Electrochemical Reduction
journal, July 2015

The interface between Au(111) and an ionic liquid
journal, August 2010

Electroanalytical Investigation of the Electrode–Electrolyte Interface of Quaternary Ammonium Ionic Liquids: Impact of Alkyl Chain Length and Ether Functionality
journal, December 2019

Unequalisation of electrode capacitances for enhanced energy capacity in asymmetrical supercapacitors
journal, January 2010

Anomalous Capacitance Maximum of the Glassy Carbon–Ionic Liquid Interface through Dilution with Organic Solvents
journal, June 2015

A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes
journal, September 2016

Surface Structure at the Ionic Liquid−Electrified Metal Interface
journal, March 2008

Mechanisms and Designs of Asymmetrical Electrochemical Capacitors
journal, September 2017

Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [C _n mim][TFSI] Ionic Liquids at Graphite Electrodes
journal, March 2012

Simulation Study of the Capacitance and Charging Mechanisms of Ionic Liquid Mixtures near Carbon Electrodes
journal, January 2019

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Nanoporous carbide-derived carbon with tunable pore size
journal, August 2003

A review of electrolyte materials and compositions for electrochemical supercapacitors
journal, January 2015

Reviewing the fundamentals of supercapacitors and the difficulties involving the analysis of the electrochemical findings obtained for porous electrode materials
journal, May 2020

Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics for N -Methyl- N -propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes
journal, March 2011

Surface Spectroscopy of Room-temperature Ionic Liquids on a Platinum Electrode: A Sum Frequency Generation Study
journal, September 2004

Double Layer of Au(100)/Ionic Liquid Interface and Its Stability in Imidazolium-Based Ionic Liquids
journal, June 2009

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
journal, July 2017

Sum Frequency Generation Study of the Room-Temperature Ionic Liquids/Quartz Interface
journal, March 2006

Computational Insights into Materials and Interfaces for Capacitive Energy Storage
journal, April 2017

Mixed Ionic Liquid Improves Electrolyte Dynamics in Supercapacitors
journal, April 2018

Formulation of Ionic-Liquid Electrolyte To Expand the Voltage Window of Supercapacitors
journal, March 2015

Can the Transport Properties of Molten Salts and Ionic Liquids Be Used To Determine Ion Association?
journal, November 2016

Effect of the alkyl group on the synthesis and the electrochemical properties of N-alkyl-N-methyl-pyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquids
journal, January 2009

Electronic Effects in the Electric Double Layer
journal, January 1996

Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance
journal, June 2014

On the temperature dependence of the double layer capacitance of ionic liquids
journal, June 2018

Theoretical Study of EMIM ⁺ Adsorption on Silver Electrode Surfaces
journal, August 2015

The interface between Au(100) and 1-butyl-3-methyl-imidazolium-hexafluorophosphate
journal, January 2011

Asymmetric Behavior of Positive and Negative Electrodes in Carbon/Carbon Supercapacitors and Its Underlying Mechanism
journal, October 2016

Understanding the Surface Potential of Water
journal, April 2011

Design considerations for ionic liquid based electrochemical double layer capacitors
journal, April 2018

Ionic Liquids at Electrified Interfaces
journal, March 2014

Electrical Double Layer Structure in Ionic Liquids: An Understanding of the Unusual Capacitance−Potential Curve at a Nonmetallic Electrode
journal, February 2009

Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics
journal, January 2020

Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern
journal, January 2011

Ion Correlation and Collective Dynamics in BMIM/BF ₄ -Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit
journal, June 2018

Influence of the solvent properties on the characteristics of a double layer capacitor
journal, June 2004

Influence of cation chemical composition and structure on the double layer capacitance for Bi(111)|room temperature ionic liquid interface
journal, March 2012

Reference Electrode for Ionic Liquids
journal, February 2006

1.9V aqueous carbon–carbon supercapacitors with unequal electrode capacitances
journal, December 2012

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks
journal, January 2015

On the Origin of the Enhanced Supercapacitor Performance of Nitrogen-Doped Graphene
journal, March 2013