Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors
Abstract
Room-temperature ionic liquids (RTILs) have been widely used as electrolytes to enhance the capacitive performance of electrochemical capacitors also known as supercapacitors. Whereas impurities are ubiquitous in RTILs (e.g., water, alkali salts, and organic solvents), little is known about their influences on the electrochemical behavior of electrochemical devices. In this work, we investigate different impurities in RTILs within the micropores of carbon electrodes via the classical density functional theory (CDFT). We find that under certain conditions impurities can significantly change the charging behavior of electric double layers and the shape of differential capacitance curves even at very low concentrations. More interestingly, an impurity with a strong affinity to the nanopore can increase the energy density beyond a critical charging potential. As a result, our theoretical predictions provide further understanding of how impurity in RTILs affects the performance of supercapacitors.
- Authors:
-
- East China Univ. of Science and Technology, Shanghai (People's Republic of China)
- Univ. of California, Riverside, CA (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1399237
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 26; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 25 ENERGY STORAGE
Citation Formats
Lian, Cheng, Liu, Kun, Liu, Honglai, and Wu, Jianzhong. Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.7b04869.
Lian, Cheng, Liu, Kun, Liu, Honglai, & Wu, Jianzhong. Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors. United States. https://doi.org/10.1021/acs.jpcc.7b04869
Lian, Cheng, Liu, Kun, Liu, Honglai, and Wu, Jianzhong. 2017.
"Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors". United States. https://doi.org/10.1021/acs.jpcc.7b04869. https://www.osti.gov/servlets/purl/1399237.
@article{osti_1399237,
title = {Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors},
author = {Lian, Cheng and Liu, Kun and Liu, Honglai and Wu, Jianzhong},
abstractNote = {Room-temperature ionic liquids (RTILs) have been widely used as electrolytes to enhance the capacitive performance of electrochemical capacitors also known as supercapacitors. Whereas impurities are ubiquitous in RTILs (e.g., water, alkali salts, and organic solvents), little is known about their influences on the electrochemical behavior of electrochemical devices. In this work, we investigate different impurities in RTILs within the micropores of carbon electrodes via the classical density functional theory (CDFT). We find that under certain conditions impurities can significantly change the charging behavior of electric double layers and the shape of differential capacitance curves even at very low concentrations. More interestingly, an impurity with a strong affinity to the nanopore can increase the energy density beyond a critical charging potential. As a result, our theoretical predictions provide further understanding of how impurity in RTILs affects the performance of supercapacitors.},
doi = {10.1021/acs.jpcc.7b04869},
url = {https://www.osti.gov/biblio/1399237},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 26,
volume = 121,
place = {United States},
year = {Thu Jun 08 00:00:00 EDT 2017},
month = {Thu Jun 08 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer
journal, September 2006
- Chmiola, J.
- Science, Vol. 313, Issue 5794
Ionic Liquids at Electrified Interfaces
journal, March 2014
- Fedorov, Maxim V.; Kornyshev, Alexei A.
- Chemical Reviews, Vol. 114, Issue 5
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems
journal, June 2012
- Simon, P.; Gogotsi, Y.
- Accounts of Chemical Research, Vol. 46, Issue 5
A review of electrolyte materials and compositions for electrochemical supercapacitors
journal, January 2015
- Zhong, Cheng; Deng, Yida; Hu, Wenbin
- Chemical Society Reviews, Vol. 44, Issue 21
Structure and Nanostructure in Ionic Liquids
journal, June 2015
- Hayes, Robert; Warr, Gregory G.; Atkin, Rob
- Chemical Reviews, Vol. 115, Issue 13
A review of molecular modelling of electric double layer capacitors
journal, January 2014
- Burt, Ryan; Birkett, Greg; Zhao, X. S.
- Physical Chemistry Chemical Physics, Vol. 16, Issue 14
Carbon/carbon supercapacitors
journal, March 2013
- Frackowiak, Elzbieta; Abbas, Qamar; Béguin, François
- Journal of Energy Chemistry, Vol. 22, Issue 2
Materials for electrochemical capacitors
journal, November 2008
- Simon, Patrice; Gogotsi, Yury
- Nature Materials, Vol. 7, Issue 11
Modeling of quantitative effects of water components on the photocatalytic degradation of 17α-ethynylestradiol in a modified flat plate serpentine reactor
journal, June 2013
- Wang, Dawei; Li, Yi; Li, Guoping
- Journal of Hazardous Materials, Vol. 254-255
Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors
journal, March 2013
- Jiang, De-en; Wu, Jianzhong
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 8
Microstructure and Capacitance of the Electrical Double Layers at the Interface of Ionic Liquids and Planar Electrodes
journal, February 2009
- Feng, G.; Zhang, J. S.; Qiao, R.
- The Journal of Physical Chemistry C, Vol. 113, Issue 11
Complex Capacitance Scaling in Ionic Liquids-Filled Nanopores
journal, October 2011
- Wu, Peng; Huang, Jingsong; Meunier, Vincent
- ACS Nano, Vol. 5, Issue 11
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor
journal, March 2008
- Largeot, Celine; Portet, Cristelle; Chmiola, John
- Journal of the American Chemical Society, Vol. 130, Issue 9
Superionic state in double-layer capacitors with nanoporous electrodes
journal, December 2010
- Kondrat, S.; Kornyshev, A.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 2
A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations
journal, January 2011
- Kondrat, S.; Georgi, N.; Fedorov, M. V.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 23
On the molecular origin of supercapacitance in nanoporous carbon electrodes
journal, March 2012
- Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A.
- Nature Materials, Vol. 11, Issue 4
On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores
journal, December 2012
- Xing, Lidan; Vatamanu, Jenel; Borodin, Oleg
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
Highly confined ions store charge more efficiently in supercapacitors
journal, October 2013
- Merlet, C.; Péan, C.; Rotenberg, B.
- Nature Communications, Vol. 4, Issue 1
Pore size distribution and capacitance in microporous carbons
journal, January 2012
- Stoeckli, Fritz; Centeno, Teresa A.
- Physical Chemistry Chemical Physics, Vol. 14, Issue 33
Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern
journal, January 2011
- Centeno, Teresa A.; Sereda, Olha; Stoeckli, Fritz
- Physical Chemistry Chemical Physics, Vol. 13, Issue 27
The effect of dielectric permittivity on the capacitance of nanoporous electrodes
journal, September 2013
- Kondrat, S.; Kornyshev, A.; Stoeckli, F.
- Electrochemistry Communications, Vol. 34
Molecular Layering of Fluorinated Ionic Liquids at a Charged Sapphire (0001) Surface
journal, October 2008
- Mezger, M.; Schroder, H.; Reichert, H.
- Science, Vol. 322, Issue 5900
Effects of repulsive interaction on the electric double layer of an imidazolium-based ionic liquid by molecular dynamics simulation
journal, January 2015
- Jin, Wenyang; Liu, Xiaohong; Han, Yining
- Physical Chemistry Chemical Physics, Vol. 17, Issue 4
Structure and dynamics of electrical double layers in organic electrolytes
journal, January 2010
- Feng, Guang; Huang, Jingsong; Sumpter, Bobby G.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 20
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces
journal, February 2012
- Feng, Guang; Jiang, De-en; Cummings, Peter T.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 3
Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes
journal, May 2015
- Vatamanu, Jenel; Vatamanu, Mihaela; Bedrov, Dmitry
- ACS Nano, Vol. 9, Issue 6
A new type of high energy asymmetric capacitor with nanoporous carbon electrodes in aqueous electrolyte
journal, July 2010
- Khomenko, V.; Raymundo-Piñero, E.; Béguin, F.
- Journal of Power Sources, Vol. 195, Issue 13
Nitrogen-Doped Mesoporous Carbon Promoted Chemical Adsorption of Sulfur and Fabrication of High-Areal-Capacity Sulfur Cathode with Exceptional Cycling Stability for Lithium-Sulfur Batteries
journal, October 2013
- Song, Jiangxuan; Xu, Terrence; Gordin, Mikhail L.
- Advanced Functional Materials, Vol. 24, Issue 9
Photoelectrochemical cell for simultaneous electricity generation and heavy metals recovery from wastewater
journal, February 2017
- Wang, Dawei; Li, Yi; Li Puma, Gianluca
- Journal of Hazardous Materials, Vol. 323
Water in Ionic Liquids at Electrified Interfaces: The Anatomy of Electrosorption
journal, October 2014
- Feng, Guang; Jiang, Xikai; Qiao, Rui
- ACS Nano, Vol. 8, Issue 11
Multi-ionic effects on energy production based on double layer expansion by salinity exchange
journal, May 2015
- Fernández, M. M.; Ahualli, S.; Iglesias, Guillermo R.
- Journal of Colloid and Interface Science, Vol. 446
Study on the Behavior of Halide Ions on the Au(111) Electrode Surface in Ionic Liquids Using Surface X-ray Scattering
journal, February 2016
- Tamura, Kazuhisa; Nishihata, Yasuo
- The Journal of Physical Chemistry C, Vol. 120, Issue 29
Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid
journal, July 2014
- Chaban, Vitaly V.; Prezhdo, Oleg V.
- ACS Nano, Vol. 8, Issue 8
Fullerene-like models for microporous carbon
journal, August 2012
- Harris, Peter J. F.
- Journal of Materials Science, Vol. 48, Issue 2
Charging Ultrananoporous Electrodes with Size-Asymmetric Ions Assisted by Apolar Solvent
journal, May 2016
- Rochester, Christopher C.; Kondrat, Svyatoslav; Pruessner, Gunnar
- The Journal of Physical Chemistry C, Vol. 120, Issue 29
X-Ray reflectometry studies on the effect of water on the surface structure of [C4mpyr][NTf2] ionic liquid
journal, January 2009
- Lauw, Y.; Horne, M. D.; Rodopoulos, T.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 48
Effect of dissolved LiCl on the ionic liquid–Au(111) electrical double layer structure
journal, January 2012
- Hayes, Robert; Borisenko, Natalia; Corr, Brendan
- Chemical Communications, Vol. 48, Issue 82
Room temperature ionic liquids containing low water concentrations—a molecular dynamics study
journal, January 2008
- Porter, Andrew R.; Liem, Steven Y.; Popelier, Paul L. A.
- Physical Chemistry Chemical Physics, Vol. 10, Issue 29
Boosting the Performance of Ionic-Liquid-Based Supercapacitors with Polar Additives
journal, October 2016
- Liu, Kun; Wu, Jianzhong
- The Journal of Physical Chemistry C, Vol. 120, Issue 42
Oscillation of Capacitance inside Nanopores
journal, December 2011
- Jiang, De-en; Jin, Zhehui; Wu, Jianzhong
- Nano Letters, Vol. 11, Issue 12
A Generic Model for Electric Double Layers in Porous Electrodes
journal, April 2016
- Lian, Cheng; Jiang, De-en; Liu, Honglai
- The Journal of Physical Chemistry C, Vol. 120, Issue 16
Density-Functional Theory for Complex Fluids
journal, May 2007
- Wu, Jianzhong; Li, Zhidong
- Annual Review of Physical Chemistry, Vol. 58, Issue 1
Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor
journal, June 2012
- Jiang, De-en; Jin, Zhehui; Henderson, Douglas
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 13
A classical density functional theory for interfacial layering of ionic liquids
journal, January 2011
- Wu, Jianzhong; Jiang, Tao; Jiang, De-en
- Soft Matter, Vol. 7, Issue 23
Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures
journal, April 2016
- Lian, C.; Liu, K.; Van Aken, K. L.
- ACS Energy Letters, Vol. 1, Issue 1
Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N 2 , Ar, and CO 2 Adsorption Isotherms †
journal, March 2000
- Ravikovitch, Peter I.; Vishnyakov, Aleksey; Russo, Ron
- Langmuir, Vol. 16, Issue 5
Density functional theory for differential capacitance of planar electric double layers in ionic liquids
journal, March 2011
- Jiang, De-en; Meng, Dong; Wu, Jianzhong
- Chemical Physics Letters, Vol. 504, Issue 4-6
On the components of the dielectric constants of ionic liquids: ionic polarization?
journal, January 2009
- Izgorodina, Ekaterina I.; Forsyth, Maria; MacFarlane, Douglas R.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 14
Impurity effects on ionic-liquid-based supercapacitors
journal, December 2016
- Liu, Kun; Lian, Cheng; Henderson, Douglas
- Molecular Physics, Vol. 115, Issue 4
Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions
journal, April 2004
- Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua
- The Journal of Chemical Physics, Vol. 120, Issue 15
Structures of hard-sphere fluids from a modified fundamental-measure theory
journal, December 2002
- Yu, Yang-Xin; Wu, Jianzhong
- The Journal of Chemical Physics, Vol. 117, Issue 22
Density Functional Theory for Planar Electric Double Layers: Closing the Gap between Simple and Polyelectrolytes
journal, April 2006
- Li, Zhidong; Wu, Jianzhong
- The Journal of Physical Chemistry B, Vol. 110, Issue 14
Phase behavior of the restricted primitive model and square-well fluids from Monte Carlo simulations in the grand canonical ensemble
journal, January 1999
- Orkoulas, Gerassimos; Panagiotopoulos, Athanassios Z.
- The Journal of Chemical Physics, Vol. 110, Issue 3
Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging
journal, December 2015
- He, Yadong; Qiao, Rui; Vatamanu, Jenel
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 1
Can ionophobic nanopores enhance the energy storage capacity of electric-double-layer capacitors containing nonaqueous electrolytes?
journal, August 2016
- Lian, Cheng; Liu, Honglai; Henderson, Douglas
- Journal of Physics: Condensed Matter, Vol. 28, Issue 41
Capacitance-Power-Hysteresis Trilemma in Nanoporous Supercapacitors
journal, June 2016
- Lee, Alpha A.; Vella, Dominic; Goriely, Alain
- Physical Review X, Vol. 6, Issue 2
New Perspectives on the Charging Mechanisms of Supercapacitors
journal, April 2016
- Forse, Alexander C.; Merlet, Céline; Griffin, John M.
- Journal of the American Chemical Society, Vol. 138, Issue 18
Increase in Capacitance by Subnanometer Pores in Carbon
journal, November 2016
- Jäckel, Nicolas; Simon, Patrice; Gogotsi, Yury
- ACS Energy Letters, Vol. 1, Issue 6
The tail effect on the shape of an electrical double layer differential capacitance curve
journal, April 2013
- Henderson, Douglas; Lamperski, Stanisław; Bari Bhuiyan, Lutful
- The Journal of Chemical Physics, Vol. 138, Issue 14
Measurements of differential capacitance in room temperature ionic liquid at mercury, glassy carbon and gold electrode interfaces
journal, September 2007
- Alam, Muhammad Tanzirul; Mominul Islam, Md.; Okajima, Takeyoshi
- Electrochemistry Communications, Vol. 9, Issue 9
Double layer in ionic liquids: The nature of the camel shape of capacitance
journal, February 2010
- Fedorov, M. V.; Georgi, N.; Kornyshev, A. A.
- Electrochemistry Communications, Vol. 12, Issue 2
Works referencing / citing this record:
Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations
journal, January 2018
- Bo, Zheng; Li, Changwen; Yang, Huachao
- Nano-Micro Letters, Vol. 10, Issue 2
Ultrahigh energy density of a N, O codoped carbon nanosphere based all-solid-state symmetric supercapacitor
journal, January 2019
- Song, Ziyang; Zhu, Dazhang; Li, Liangchun
- Journal of Materials Chemistry A, Vol. 7, Issue 3
Water dissolution in ionic liquids between charged surfaces: effects of electric polarization and electrostatic correlation
journal, January 2018
- Chen, Hongbo; An, Lijia; Nakamura, Issei
- Molecular Systems Design & Engineering, Vol. 3, Issue 2
Study of a water-graphene capacitor with molecular density functional theory
journal, September 2019
- Jeanmairet, Guillaume; Rotenberg, Benjamin; Borgis, Daniel
- The Journal of Chemical Physics, Vol. 151, Issue 12
A first-principles roadmap and limits to design efficient supercapacitor electrode materials
journal, January 2019
- Ali, Basant A.; Allam, Nageh K.
- Physical Chemistry Chemical Physics, Vol. 21, Issue 32