Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors

Lian, Cheng; Liu, Kun; Liu, Honglai; Wu, Jianzhong

doi:10.1021/acs.jpcc.7b04869

Title: Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors

Journal Article · Thu Jun 08 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b04869· OSTI ID:1399237

Lian, Cheng ^[1]; Liu, Kun ^[2]; Liu, Honglai ^[1];

^[2]

East China Univ. of Science and Technology, Shanghai (People's Republic of China)
Univ. of California, Riverside, CA (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1399237

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 26; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

References (61)

Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
Ionic Liquids at Electrified Interfaces Fedorov, Maxim V.; Kornyshev, Alexei A. Chemical Reviews, Vol. 114, Issue 5 https://doi.org/10.1021/cr400374x	journal	March 2014
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems Simon, P.; Gogotsi, Y. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200306b	journal	June 2012
A review of electrolyte materials and compositions for electrochemical supercapacitors Zhong, Cheng; Deng, Yida; Hu, Wenbin Chemical Society Reviews, Vol. 44, Issue 21 https://doi.org/10.1039/C5CS00303B	journal	January 2015
Structure and Nanostructure in Ionic Liquids Hayes, Robert; Warr, Gregory G.; Atkin, Rob Chemical Reviews, Vol. 115, Issue 13 https://doi.org/10.1021/cr500411q	journal	June 2015
A review of molecular modelling of electric double layer capacitors Burt, Ryan; Birkett, Greg; Zhao, X. S. Physical Chemistry Chemical Physics, Vol. 16, Issue 14 https://doi.org/10.1039/c3cp55186e	journal	January 2014
Carbon/carbon supercapacitors Frackowiak, Elzbieta; Abbas, Qamar; Béguin, François Journal of Energy Chemistry, Vol. 22, Issue 2 https://doi.org/10.1016/S2095-4956(13)60028-5	journal	March 2013
Materials for electrochemical capacitors Simon, Patrice; Gogotsi, Yury Nature Materials, Vol. 7, Issue 11 https://doi.org/10.1038/nmat2297	journal	November 2008
Modeling of quantitative effects of water components on the photocatalytic degradation of 17α-ethynylestradiol in a modified flat plate serpentine reactor Wang, Dawei; Li, Yi; Li, Guoping Journal of Hazardous Materials, Vol. 254-255 https://doi.org/10.1016/j.jhazmat.2013.03.049	journal	June 2013
Microscopic Insights into the Electrochemical Behavior of Nonaqueous Electrolytes in Electric Double-Layer Capacitors Jiang, De-en; Wu, Jianzhong The Journal of Physical Chemistry Letters, Vol. 4, Issue 8 https://doi.org/10.1021/jz4002967	journal	March 2013
Microstructure and Capacitance of the Electrical Double Layers at the Interface of Ionic Liquids and Planar Electrodes Feng, G.; Zhang, J. S.; Qiao, R. The Journal of Physical Chemistry C, Vol. 113, Issue 11 https://doi.org/10.1021/jp809900w	journal	February 2009
Complex Capacitance Scaling in Ionic Liquids-Filled Nanopores Wu, Peng; Huang, Jingsong; Meunier, Vincent ACS Nano, Vol. 5, Issue 11 https://doi.org/10.1021/nn203260w	journal	October 2011
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor Largeot, Celine; Portet, Cristelle; Chmiola, John Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7106178	journal	March 2008
Superionic state in double-layer capacitors with nanoporous electrodes Kondrat, S.; Kornyshev, A. Journal of Physics: Condensed Matter, Vol. 23, Issue 2 https://doi.org/10.1088/0953-8984/23/2/022201	journal	December 2010
A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations Kondrat, S.; Georgi, N.; Fedorov, M. V. Physical Chemistry Chemical Physics, Vol. 13, Issue 23 https://doi.org/10.1039/c1cp20798a	journal	January 2011
On the molecular origin of supercapacitance in nanoporous carbon electrodes Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A. Nature Materials, Vol. 11, Issue 4 https://doi.org/10.1038/nmat3260	journal	March 2012
On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores Xing, Lidan; Vatamanu, Jenel; Borodin, Oleg The Journal of Physical Chemistry Letters, Vol. 4, Issue 1 https://doi.org/10.1021/jz301782f	journal	December 2012
Highly confined ions store charge more efficiently in supercapacitors Merlet, C.; Péan, C.; Rotenberg, B. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3701	journal	October 2013
Pore size distribution and capacitance in microporous carbons Stoeckli, Fritz; Centeno, Teresa A. Physical Chemistry Chemical Physics, Vol. 14, Issue 33 https://doi.org/10.1039/c2cp41545c	journal	January 2012
Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern Centeno, Teresa A.; Sereda, Olha; Stoeckli, Fritz Physical Chemistry Chemical Physics, Vol. 13, Issue 27 https://doi.org/10.1039/c1cp20748b	journal	January 2011
The effect of dielectric permittivity on the capacitance of nanoporous electrodes Kondrat, S.; Kornyshev, A.; Stoeckli, F. Electrochemistry Communications, Vol. 34 https://doi.org/10.1016/j.elecom.2013.07.009	journal	September 2013
Molecular Layering of Fluorinated Ionic Liquids at a Charged Sapphire (0001) Surface Mezger, M.; Schroder, H.; Reichert, H. Science, Vol. 322, Issue 5900 https://doi.org/10.1126/science.1164502	journal	October 2008
Effects of repulsive interaction on the electric double layer of an imidazolium-based ionic liquid by molecular dynamics simulation Jin, Wenyang; Liu, Xiaohong; Han, Yining Physical Chemistry Chemical Physics, Vol. 17, Issue 4 https://doi.org/10.1039/C4CP04853A	journal	January 2015
Structure and dynamics of electrical double layers in organic electrolytes Feng, Guang; Huang, Jingsong; Sumpter, Bobby G. Physical Chemistry Chemical Physics, Vol. 12, Issue 20 https://doi.org/10.1039/c000451k	journal	January 2010
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces Feng, Guang; Jiang, De-en; Cummings, Peter T. Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct200914j	journal	February 2012
Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes Vatamanu, Jenel; Vatamanu, Mihaela; Bedrov, Dmitry ACS Nano, Vol. 9, Issue 6 https://doi.org/10.1021/acsnano.5b00945	journal	May 2015
A new type of high energy asymmetric capacitor with nanoporous carbon electrodes in aqueous electrolyte Khomenko, V.; Raymundo-Piñero, E.; Béguin, F. Journal of Power Sources, Vol. 195, Issue 13 https://doi.org/10.1016/j.jpowsour.2010.01.006	journal	July 2010
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 Song, Jiangxuan; Xu, Terrence; Gordin, Mikhail L. Advanced Functional Materials, Vol. 24, Issue 9 https://doi.org/10.1002/adfm.201302631	journal	October 2013
Photoelectrochemical cell for simultaneous electricity generation and heavy metals recovery from wastewater Wang, Dawei; Li, Yi; Li Puma, Gianluca Journal of Hazardous Materials, Vol. 323 https://doi.org/10.1016/j.jhazmat.2016.10.037	journal	February 2017
Water in Ionic Liquids at Electrified Interfaces: The Anatomy of Electrosorption Feng, Guang; Jiang, Xikai; Qiao, Rui ACS Nano, Vol. 8, Issue 11 https://doi.org/10.1021/nn505017c	journal	October 2014
Multi-ionic effects on energy production based on double layer expansion by salinity exchange Fernández, M. M.; Ahualli, S.; Iglesias, Guillermo R. Journal of Colloid and Interface Science, Vol. 446 https://doi.org/10.1016/j.jcis.2014.08.009	journal	May 2015
Study on the Behavior of Halide Ions on the Au(111) Electrode Surface in Ionic Liquids Using Surface X-ray Scattering Tamura, Kazuhisa; Nishihata, Yasuo The Journal of Physical Chemistry C, Vol. 120, Issue 29 https://doi.org/10.1021/acs.jpcc.5b09704	journal	February 2016
Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid Chaban, Vitaly V.; Prezhdo, Oleg V. ACS Nano, Vol. 8, Issue 8 https://doi.org/10.1021/nn502475j	journal	July 2014
Fullerene-like models for microporous carbon Harris, Peter J. F. Journal of Materials Science, Vol. 48, Issue 2 https://doi.org/10.1007/s10853-012-6788-1	journal	August 2012
Charging Ultrananoporous Electrodes with Size-Asymmetric Ions Assisted by Apolar Solvent Rochester, Christopher C.; Kondrat, Svyatoslav; Pruessner, Gunnar The Journal of Physical Chemistry C, Vol. 120, Issue 29 https://doi.org/10.1021/acs.jpcc.5b12730	journal	May 2016
X-Ray reflectometry studies on the effect of water on the surface structure of [C4mpyr][NTf2] ionic liquid Lauw, Y.; Horne, M. D.; Rodopoulos, T. Physical Chemistry Chemical Physics, Vol. 11, Issue 48 https://doi.org/10.1039/b916046a	journal	January 2009
Effect of dissolved LiCl on the ionic liquid–Au(111) electrical double layer structure Hayes, Robert; Borisenko, Natalia; Corr, Brendan Chemical Communications, Vol. 48, Issue 82 https://doi.org/10.1039/c2cc35737b	journal	January 2012
Room temperature ionic liquids containing low water concentrations—a molecular dynamics study Porter, Andrew R.; Liem, Steven Y.; Popelier, Paul L. A. Physical Chemistry Chemical Physics, Vol. 10, Issue 29 https://doi.org/10.1039/b718011j	journal	January 2008
Boosting the Performance of Ionic-Liquid-Based Supercapacitors with Polar Additives Liu, Kun; Wu, Jianzhong The Journal of Physical Chemistry C, Vol. 120, Issue 42 https://doi.org/10.1021/acs.jpcc.6b09161	journal	October 2016
Oscillation of Capacitance inside Nanopores Jiang, De-en; Jin, Zhehui; Wu, Jianzhong Nano Letters, Vol. 11, Issue 12 https://doi.org/10.1021/nl202952d	journal	December 2011
A Generic Model for Electric Double Layers in Porous Electrodes Lian, Cheng; Jiang, De-en; Liu, Honglai The Journal of Physical Chemistry C, Vol. 120, Issue 16 https://doi.org/10.1021/acs.jpcc.6b00964	journal	April 2016
Density-Functional Theory for Complex Fluids Wu, Jianzhong; Li, Zhidong Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.58.032806.104650	journal	May 2007
Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor Jiang, De-en; Jin, Zhehui; Henderson, Douglas The Journal of Physical Chemistry Letters, Vol. 3, Issue 13 https://doi.org/10.1021/jz3004624	journal	June 2012
A classical density functional theory for interfacial layering of ionic liquids Wu, Jianzhong; Jiang, Tao; Jiang, De-en Soft Matter, Vol. 7, Issue 23 https://doi.org/10.1039/c1sm06089a	journal	January 2011
Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures Lian, C.; Liu, K.; Van Aken, K. L. ACS Energy Letters, Vol. 1, Issue 1 https://doi.org/10.1021/acsenergylett.6b00010	journal	April 2016
Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N ₂ , Ar, and CO ₂ Adsorption Isotherms ^† Ravikovitch, Peter I.; Vishnyakov, Aleksey; Russo, Ron Langmuir, Vol. 16, Issue 5 https://doi.org/10.1021/la991011c	journal	March 2000
Density functional theory for differential capacitance of planar electric double layers in ionic liquids Jiang, De-en; Meng, Dong; Wu, Jianzhong Chemical Physics Letters, Vol. 504, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.01.072	journal	March 2011
On the components of the dielectric constants of ionic liquids: ionic polarization? Izgorodina, Ekaterina I.; Forsyth, Maria; MacFarlane, Douglas R. Physical Chemistry Chemical Physics, Vol. 11, Issue 14 https://doi.org/10.1039/b815835e	journal	January 2009
Impurity effects on ionic-liquid-based supercapacitors Liu, Kun; Lian, Cheng; Henderson, Douglas Molecular Physics, Vol. 115, Issue 4 https://doi.org/10.1080/00268976.2016.1271154	journal	December 2016
Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1676121	journal	April 2004
Structures of hard-sphere fluids from a modified fundamental-measure theory Yu, Yang-Xin; Wu, Jianzhong The Journal of Chemical Physics, Vol. 117, Issue 22 https://doi.org/10.1063/1.1520530	journal	December 2002
Density Functional Theory for Planar Electric Double Layers: Closing the Gap between Simple and Polyelectrolytes Li, Zhidong; Wu, Jianzhong The Journal of Physical Chemistry B, Vol. 110, Issue 14 https://doi.org/10.1021/jp060127w	journal	April 2006
Phase behavior of the restricted primitive model and square-well fluids from Monte Carlo simulations in the grand canonical ensemble Orkoulas, Gerassimos; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 110, Issue 3 https://doi.org/10.1063/1.477798	journal	January 1999
Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging He, Yadong; Qiao, Rui; Vatamanu, Jenel The Journal of Physical Chemistry Letters, Vol. 7, Issue 1 https://doi.org/10.1021/acs.jpclett.5b02378	journal	December 2015
Can ionophobic nanopores enhance the energy storage capacity of electric-double-layer capacitors containing nonaqueous electrolytes? Lian, Cheng; Liu, Honglai; Henderson, Douglas Journal of Physics: Condensed Matter, Vol. 28, Issue 41 https://doi.org/10.1088/0953-8984/28/41/414005	journal	August 2016
Capacitance-Power-Hysteresis Trilemma in Nanoporous Supercapacitors Lee, Alpha A.; Vella, Dominic; Goriely, Alain Physical Review X, Vol. 6, Issue 2 https://doi.org/10.1103/PhysRevX.6.021034	journal	June 2016
New Perspectives on the Charging Mechanisms of Supercapacitors Forse, Alexander C.; Merlet, Céline; Griffin, John M. Journal of the American Chemical Society, Vol. 138, Issue 18 https://doi.org/10.1021/jacs.6b02115	journal	April 2016
Increase in Capacitance by Subnanometer Pores in Carbon Jäckel, Nicolas; Simon, Patrice; Gogotsi, Yury ACS Energy Letters, Vol. 1, Issue 6 https://doi.org/10.1021/acsenergylett.6b00516	journal	November 2016
The tail effect on the shape of an electrical double layer differential capacitance curve Henderson, Douglas; Lamperski, Stanisław; Bari Bhuiyan, Lutful The Journal of Chemical Physics, Vol. 138, Issue 14 https://doi.org/10.1063/1.4799886	journal	April 2013
Measurements of differential capacitance in room temperature ionic liquid at mercury, glassy carbon and gold electrode interfaces Alam, Muhammad Tanzirul; Mominul Islam, Md.; Okajima, Takeyoshi Electrochemistry Communications, Vol. 9, Issue 9 https://doi.org/10.1016/j.elecom.2007.07.009	journal	September 2007
Double layer in ionic liquids: The nature of the camel shape of capacitance Fedorov, M. V.; Georgi, N.; Kornyshev, A. A. Electrochemistry Communications, Vol. 12, Issue 2 https://doi.org/10.1016/j.elecom.2009.12.019	journal	February 2010

Cited By (5)

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations Bo, Zheng; Li, Changwen; Yang, Huachao Nano-Micro Letters, Vol. 10, Issue 2 https://doi.org/10.1007/s40820-018-0188-2	journal	January 2018
Ultrahigh energy density of a N, O codoped carbon nanosphere based all-solid-state symmetric supercapacitor Song, Ziyang; Zhu, Dazhang; Li, Liangchun Journal of Materials Chemistry A, Vol. 7, Issue 3 https://doi.org/10.1039/c8ta10158b	journal	January 2019
Water dissolution in ionic liquids between charged surfaces: effects of electric polarization and electrostatic correlation Chen, Hongbo; An, Lijia; Nakamura, Issei Molecular Systems Design & Engineering, Vol. 3, Issue 2 https://doi.org/10.1039/c7me00119c	journal	January 2018
Study of a water-graphene capacitor with molecular density functional theory Jeanmairet, Guillaume; Rotenberg, Benjamin; Borgis, Daniel The Journal of Chemical Physics, Vol. 151, Issue 12 https://doi.org/10.1063/1.5118301	journal	September 2019
A first-principles roadmap and limits to design efficient supercapacitor electrode materials Ali, Basant A.; Allam, Nageh K. Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/c9cp02614b	journal	January 2019

Similar Records

Impurity effects on ionic-liquid-based supercapacitors

Journal Article · Tue Dec 27 00:00:00 EST 2016 · Molecular Physics · OSTI ID:1399237

Liu, Kun; Lian, Cheng; Henderson, Douglas; +1 more

A Universal Model for Nanoporous Carbon Supercapacitors Applicable to Diverse Pore Regimes, Carbons, and Electrolyte

Journal Article · Tue Jul 01 00:00:00 EDT 2008 · Chemistry—A European Journal · OSTI ID:1399237

Sumpter, Bobby; Huang, Jingsong; Meunier, Vincent

Can ionophobic nanopores enhance the energy storage capacity of electric-double-layer capacitors containing nonaqueous electrolytes?

Journal Article · Mon Aug 22 00:00:00 EDT 2016 · Journal of Physics. Condensed Matter · OSTI ID:1399237

Lian, Cheng; Liu, Honglai; Henderson, Douglas; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
25 ENERGY STORAGE

Title: Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors

Citation Formats

References (61)

Cited By (5)

Similar Records

Related Subjects