Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging

Journal of Physical Chemistry Letters

Volumn 7, Issue 1, 2016, Pages 36-42

  He, Yadong ^a   Qiao, Rui ^a   Vatamanu, Jenel ^c   Borodin, Oleg ^b   Bedrov, Dmitry ^c   Huang, Jingsong ^d   Sumpter, Bobby G ^d  

^a State University   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

^c UNIVERSITY OF UTAH   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION; IONIC LIQUIDS; MICROPOROSITY;

ION DIFFUSION; ION PACKING; MICROPORES; MOLECULAR SIMULATIONS; PORE WALL; SINGLE LAYER;

IONS;

EID: 84954171993     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b02378     Document Type: Article

References (46)

1. Gu, W.; Yushin, G. Review of Nanostructured Carbon Materials for Electrochemical Capacitor Applications: Advantages and Limitations of Activated Carbon, Carbide-Derived Carbon, Zeolitelated Carbon, Carbon Aerogels, Carbon Nanotubes, Onion-Like Carbon, and Graphene Wiley Interdiscip. Rev.: Energy Environ. 2014, 3, 424-473 10.1002/wene.102
2. Electrochemical Capacitors: Materials, Systems and Applications; Béguin, F.; Frackowiak, E., Eds.; Wiley-VCH: Weinheim, Germany, 2013.
3. Simon, P.; Gogotsi, Y. Materials for Electrochemical Capacitors Nat. Mater. 2008, 7, 845-854 10.1038/nmat2297
4. Conway, B. E. Electrochemical Supercapacitors: Scientific Fundamentals and Technological Applications; Kluwer Academic/Plenum: New York, 1999.
5. Simon, P.; Gogotsi, Y. Capacitive Energy Storage in Nanostructured Carbon-Electrolyte Systems Acc. Chem. Res. 2013, 46, 1094-1103 10.1021/ar200306b
6. Arbizzani, C.; Biso, M.; Cericola, D.; Lazzari, M.; Soavi, F.; Mastragostino, M. Safe, High-Energy Supercapacitors Based on Solvent-Free Ionic Liquid Electrolytes J. Power Sources 2008, 185, 1575-1579 10.1016/j.jpowsour.2008.09.016
7. Largeot, C.; Portet, C.; Chmiola, J.; Taberna, P.-L.; Gogotsi, Y.; Simon, P. Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor J. Am. Chem. Soc. 2008, 130, 2730-2731 10.1021/ja7106178
8. Fedorov, M. V.; Kornyshev, A. A. Ionic Liquids at Electrified Interfaces Chem. Rev. 2014, 114, 2978-3036 10.1021/cr400374x
9. Shim, Y.; Kim, H. J. Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study ACS Nano 2010, 4, 2345-2355 10.1021/nn901916m
10. Skinner, B.; Chen, T.; Loth, M. S.; Shklovskii, B. I. Theory of Volumetric Capacitance of an Electric Double-Layer Supercapacitor Phys. Rev. E 2011, 83, 056102 10.1103/PhysRevE.83.056102
11. Kondrat, S.; Kornyshev, A. Superionic State in Double-Layer Capacitors with Nanoporous Electrodes J. Phys.: Condens. Matter 2011, 23, 022201 10.1088/0953-8984/23/2/022201
12. Kondrat, S.; Kornyshev, A. Corrigendum: Superionic State in Double-Layer Capacitors with Nanoporous Electrodes J. Phys.: Condens. Matter 2013, 25, 119501 10.1088/0953-8984/25/11/119501
13. Wu, P.; Huang, J.; Meunier, V.; Sumpter, B. G.; Qiao, R. Complex Capacitance Scaling in Ionic Liquids-Filled Nanopores ACS Nano 2011, 5, 9044-9051 10.1021/nn203260w
14. Feng, G.; Cummings, P. T. Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size J. Phys. Chem. Lett. 2011, 2, 2859-2864 10.1021/jz201312e
15. Jiang, D.; Jin, Z.; Wu, J. Oscillation of Capacitance inside Nanopores Nano Lett. 2011, 11, 5373-5377 10.1021/nl202952d
16. Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.-L.; Simon, P.; Gogotsi, Y.; Salanne, M. On the Molecular Origin of Supercapacitance in Nanoporous Carbon Electrodes Nat. Mater. 2012, 11, 306-310 10.1038/nmat3260
17. Xing, L.; Vatamanu, J.; Borodin, O.; Bedrov, D. On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores J. Phys. Chem. Lett. 2013, 4, 132-140 10.1021/jz301782f
18. Brandt, A.; Pohlmann, S.; Varzi, A.; Balducci, A.; Passerini, S. Ionic Liquids in Supercapacitors MRS Bull. 2013, 38, 554-559 10.1557/mrs.2013.151
19. Kajdos, A.; Kvit, A.; Jones, F.; Jagiello, J.; Yushin, G. Tailoring the Pore Alignment for Rapid Ion Transport in Microporous Carbons J. Am. Chem. Soc. 2010, 132, 3252-3253 10.1021/ja910307x
20. Rose, M.; Korenblit, Y.; Kockrick, E.; Borchardt, L.; Oschatz, M.; Kaskel, S.; Yushin, G. Hierarchical Micro- and Mesoporous Carbide-Derived Carbon as a High-Performance Electrode Material in Supercapacitors Small 2011, 7, 1108-1117 10.1002/smll.201001898
21. Monk, J.; Singh, R.; Hung, F. R. Effects of Pore Size and Pore Loading on the Properties of Ionic Liquids Confined Inside Nanoporous CMK-3 Carbon Materials J. Phys. Chem. C 2011, 115, 3034-3042 10.1021/jp1089189
22. Rajput, N. N.; Monk, J.; Hung, F. R. Structure and Dynamics of an Ionic Liquid Confined Inside a Charged Slit Graphitic Nanopore J. Phys. Chem. C 2012, 116, 14504-14513 10.1021/jp3041617
23. -] Confined Inside Rutile (110) Slit Nanopores Phys. Chem. Chem. Phys. 2013, 15, 16090-16103 10.1039/c3cp51266e
24. Rajput, N. N.; Monk, J.; Singh, R.; Hung, F. R. On the Influence of Pore Size and Pore Loading on Structural and Dynamical Heterogeneities of an Ionic Liquid Confined in a Slit Nanopore J. Phys. Chem. C 2012, 116, 5169-5181 10.1021/jp212440f
25. -] Confined in a Slit Nanopore J. Phys. Chem. C 2011, 115, 16544-16554 10.1021/jp2046118
26. 2N]) Confined in Carbon Nanotubes J. Phys. Chem. B 2010, 114, 15029-15041 10.1021/jp106500p
27. Iacob, C.; Sangoro, J. R.; Kipnusu, W. K.; Valiullin, R.; Kaerger, J.; Kremer, F. Enhanced Charge Transport in Nano-Confined Ionic Liquids Soft Matter 2012, 8, 289-293 10.1039/C1SM06581E
28. Chaban, V. V.; Prezhdo, O. V. Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid ACS Nano 2014, 8, 8190-8197 10.1021/nn502475j
29. Kondrat, S.; Wu, P.; Qiao, R.; Kornyshev, A. Accelerating Charging Dynamics in Sub-Nanometer Pores Nat. Mater. 2014, 13, 387-393 10.1038/nmat3916
30. Pean, C.; Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.-L.; Daffos, B.; Salanne, M.; Simon, P. On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors ACS Nano 2014, 8, 1576-1583 10.1021/nn4058243
31. He, Y.; Huang, J.; Sumpter, B. G.; Kornyshev, A. A.; Qiao, R. Dynamic Charge Storage in Ionic Liquids-Filled Nanopores: Insight from a Computational Cyclic Voltammetry Study J. Phys. Chem. Lett. 2015, 6, 22-30 10.1021/jz5024306
32. Fell, C. J. D.; Hutchison, H. P. Diffusion Coefficients for Sodium and Potassium Chlorides in Water at Elevated Temperatures J. Chem. Eng. Data 1971, 16, 427-429 10.1021/je60051a005
33. Wu, P.; Huang, J.; Meunier, V.; Sumpter, B. G.; Qiao, R. Voltage Dependent Charge Storage Modes and Capacity in Subnanometer Pores J. Phys. Chem. Lett. 2012, 3, 1732-1737 10.1021/jz300506j
34. Bhuiyan, L. B.; Lamperski, S.; Wu, J.; Henderson, D. Monte Carlo Simulation for the Double Layer Structure of an Ionic Liquid Using a Dimer Model: A Comparison with the Density Functional Theory J. Phys. Chem. B 2012, 116, 10364-10370 10.1021/jp304362y
35. Schroder, C. Collective Translational Motions and Cage Relaxations in Molecular Ionic Liquids J. Chem. Phys. 2011, 135, 024502 10.1063/1.3601750
36. Shi, R.; Wang, Y. Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field J. Phys. Chem. B 2013, 117, 5102-5112 10.1021/jp311017r
37. Fujii, K.; Fujimori, T.; Takamuku, T.; Kanzaki, R.; Umebayashi, Y.; Ishiguro, S. I. Conformational Equilibrium of Bis(trifluoromethanesulfonyl) Imide Anion of a Roomerature Ionic Liquid: Raman Spectroscopic Study and DFT Calculations J. Phys. Chem. B 2006, 110, 8179-8183 10.1021/jp0612477
38. Oschatz, M.; Boukhalfa, S.; Nickel, W.; Lee, J. T.; Klosz, S.; Borchardt, L.; Eychmueller, A.; Yushin, G.; Kaskel, S. Kroll-Carbons Based on Silica and Alumina Templates as High-Rate Electrode Materials in Electrochemical Double-Layer Capacitors J. Mater. Chem. A 2014, 2, 5131-5139 10.1039/c3ta14815g
39. nmim][TFSI] Ionic Liquids at Graphite Electrodes J. Phys. Chem. C 2012, 116, 7940-7951 10.1021/jp301399b
40. Borodin, O.; Smith, G. D. Development of Many-Body Polarizable Force Fields for Li-Battery Components: 1. Ether, Alkane, and Carbonate-Based Solvents J. Phys. Chem. B 2006, 110, 6279-6292 10.1021/jp055079e
41. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
42. Wang, Z.; Yang, Y.; Olmsted, D. L.; Asta, M.; Laird, B. B. Evaluation of the Constant Potential Method in Simulating Electric Double-Layer Capacitors J. Chem. Phys. 2014, 141, 184102 10.1063/1.4899176
43. Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; Adam Hilger: New York, 1989.
44. Wei, D.; Song, Y.; Wang, F. A Simple Molecular Mechanics Potential form Scale Graphene Simulations from the Adaptive Force Matching Method J. Chem. Phys. 2011, 134, 184704 10.1063/1.3589163
45. Martinez, L.; Andrade, R.; Birgin, E. G.; Martinez, J. M. PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations J. Comput. Chem. 2009, 30, 2157-2164 10.1002/jcc.21224
46. Frenkel, D.; Smit, B. Understanding Molecular Simulation. From Algorithms to Applications; Academic Press: San Diego, 1996.