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 of Physical Chemistry B

Volumn 115, Issue 12, 2011, Pages 3073-3084

  Vatamanu, Jenel ^a   Borodin, Oleg ^a,b,c   Smith, Grant D ^a  

^a UNIVERSITY OF UTAH   (United States)

^b Wasatch Molecular Inc   (United States)

^c U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAPACITANCE; DESORPTION; ELECTROCHEMISTRY; GRAPHITE; IONIC LIQUIDS; IONS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS;

APPLIED POTENTIALS; BIS(TRIFLUOROMETHANE SULFONYL)IMIDE; CHARGE/DISCHARGE; CHARGING KINETICS; CONSTANT POTENTIAL; DIFFERENTIAL CAPACITANCE; DIFFERENTIAL CAPACITANCE (DC); ELECTRIC DOUBLE LAYER; ELECTRODE SURFACES; FASTER RATES; FORCE FIELDS; LIMITING BEHAVIOR; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NEGATIVE ELECTRODE; PICOSECONDS; POSITIVE ELECTRODES; ROOM TEMPERATURE IONIC LIQUIDS; STRUCTURAL FEATURE; TIME-SCALES;

GRAPHITE ELECTRODES;

EID: 79953043668     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2001207     Document Type: Article

References (80)

1. Seki, S.; Kobayashi, Y.; Miyashiro, H.; Ohno, Y.; Usami, A.; Mita, Y.; Kihira, N.; Watanabe, M.; Terada, N. J. Phys. Chem. C 2009, 113, 6596
2. Castriota, M.; Caruso, T.; Agostino, R. G.; Cazzanelli, E.; Henderson, W. A.; Passerini, S. J. Phys. Chem. A 2005, 109, 92
3. Hayashi, K.; Nemoto, Y.; Akuto, K.; Sakurai, Y. J. Power Sources 2005, 146, 689
4. Garcia, B.; Lavalle'e, S.; Perron, G.; Michot, C.; Armand, M. Electrochim. Acta 2004, 49, 4583
5. Sato, T.; Maruo, T.; Marukane, S.; Takagi, K. J. Power Sources 2004, 138, 253
6. Arico, A. S.; Bruce, P.; Scrosati, B.; Tarascon, J.-M.; Schalkwijk, W. V. Nat. Mater. 2005, 4, 366
7. Chmiola, J.; Yushin, G.; Gogotsi, Y.; Portet, C.; Simon, P.; Taberna, P. L. Science 2006, 313, 1760
8. Tao, F.; Bernasek, S. L. J. Am. Chem. Soc. 2005, 127, 12750
9. Su, Y.-Z.; Fu, Y.-C.; Yan, J.-W.; Chen, Z.-B.; Mao, B.-W. Angew. Chem., Int. Ed. 2009, 48, 5148
10. Wang, P.; Zakeeruddin, S. M.; Compte, P.; Exnar, I.; Gratzel, M. J. Am. Chem. Soc. 2003, 125, 1166
11. Souza, R. F.; Padilha, J. C.; Goncalves, R. S.; Dupont, J. Electrochem. Commun. 2003, 5, 728
12. Esperanca, M. S. S. J.; Lopes, J. N. C.; Tariq, M.; Santos, L. M. N. B. F.; Magnee, J. W.; Rebelo, P. N. J. Chem. Eng. Data 2010, 55, 3
13. Apricio, S.; Atilhan, M.; Karadas, F. Ind. Eng. Chem. Res. 2010, 49, 9580
14. Huddleston, J. G.; Visser, A. E.; Reichert, W. M.; Willauer, H. D.; Broker, G. A.; Rogers, R. D. Green Chem. 2001, 3, 156
15. Rodgers, E. I.; Sljukic, B.; Hardacre, C.; Compton, R. G. J. Chem. Eng. Data 2009, 54, 2049
16. Largeot, C.; Portet, C.; Chmiola, J.; Taberna, P. L.; Gogotsi, Y.; Simon, P. J. Am. Chem. Soc. 2008, 130, 2730
17. Simon, P.; Gogotsi, I. Nat. Mater. 2008, 7, 845
18. Lust, E.; Kallip, S.; Moller, S.; Janes, A.; Sammelselg, V.; Miidla, P.; Vaartnou, M.; Lust, K. J. Electrochem. Soc. 2010, 150, E175
19. Kornyshev, A. A. J. Phys. Chem. B 2007, 111, 5545
20. For example, the Gouy-Chapman-Stern model can predict a minimum in DC at PZC, but it cannot explain the bell-shaped DC experimentally observed for several ionic liquids.
21. Kobrak, M. ECS Trans. 2010, 33, 411
22. Lamperski, S.; Outhwaite, C. W.; Bhuiyan, L. B. J. Phys. Chem. B 2009, 113, 8925
23. Alam, M. T.; Islam, M. M.; Okijima, T.; Ohsaka, T. J. Phys. Chem. C 2009, 113, 6569
24. Su, Y. Z.; Fu, Y. C.; Yan, J. W.; Chen, Z. B.; Mao, B. W. Angew Chem. Int. Ed. 2009, 48, 5148
25. Langkau, T.; Baltruschat, H. Electrochim. Acta 2002, 47, 1595
26. Doubova, L. M.; Trasatti, S. Condens. Matter Phys. 2001, 4, 759
27. Costa, R.; Figueirodo, M.; Pereira, C. M.; Silva, F. Electrochim. Acta 2010, 55, 8916
28. Islam, M. M.; Alam, M. T.; Okijima, T.; Oshaka, T. J. Phys. Chem. C 2009, 113, 3386
29. Lockett, V.; Sedev, R.; Ralston, J.; Horne, M.; Rodopoulos, T. J. Phys. Chem. C 2008, 112, 7486
30. Islam, M. M.; Alam, M. T.; Okijima, T.; Oshaka, T. Electrochem. Commun. 2007, 9, 2370
31. Figueiredo, M.; Gomes, C.; Costa, R.; Martis, A.; Pereora, C. M.; Silva, F. Electrochim. Acta 2009, 54, 2630
32. Silva, F.; Gomes, C.; Figueiredo, M.; Renata, C.; Martins, A.; Pereira, C. M. J. Electroanal. Chem. 2008, 662, 153
33. Costa, R.; Pereira, C. M.; Silva, F. Phys. Chem. Chem. Phys. 2010, 12, 11125
34. Lockett, V.; Horne, M.; Sedev, R.; Rodopoulos, T.; Ralston, J. Phys. Chem. Chem. Phys. 2010, 12, 12499-12512
35. Caprio, D.; Stafiej, J.; Borkowska, Z. J. Electroanal. Chem. 2005, 582, 41
36. Fedorov, M. V.; Georgi, N.; Kornyshev, A. A. Electrochem. Commun. 2010, 12, 296
37. Georgi, N.; Kornyshev, A. A.; Fedorov, M. V. J. Electroanal. Chem. 2010, 649, 261
38. Vatamanu, J.; Borodin, O.; Smith, G. D. J. Am. Chem. Soc. 2010, 132, 14825
39. Trulsson, M.; Algotsson, J.; Forsman, J.; Woodward, C. E. J. Phys. Chem. Lett. 2010, 1, 1191
40. Zarzycki, P.; M. Rosso, K., M. J. Phys. Chem. C 2010, 114, 10019
41. Zarzycki, P.; Kerisit, S.; Rosso, K. M. J. Phys. Chem. C 2010, 114, 8905
42. Yang, L.; Fishbine, B. H.; Migliori, A.; Pratt, L. R. J. Am. Chem. Soc. 2009, 131, 12373
43. Wander, M. C. F.; Shufor, K. L. J. Phys. Chem. C 2010, 114, 20539
44. Tazi, S.; Salanne, M.; Simon, C.; Turq, P.; Pounds, M.; Madden, P. A. J. Phys. Chem. B 2010, 114, 8453
45. Yang, L.; Fishbine, B. H.; Migliori, A.; Pratt, L. R. J. Am. Chem. Soc. 2009, 131, 12373
46. Shim, Y.; Kim, H. J. ACS Nano 2009, 3, 1693
47. Shim, Y.; Kim, H. J. ACS Nano 2010, 4, 2345
48. Singh, R.; Monk, J.; Hung, F. R. J. Phys. Chem. C 2010, 114, 15478
49. Shi, W.; Sorescu, D. C. J. Phys. Chem. B 2010, 114, 15029
50. Borodin, O. J. Phys. Chem. B 2009, 113, 11463-11478
51. Borodin, O.; Gorecki, W.; Smith, G. D.; Armand, M. J. Phys. Chem. B 2010, 114, 6786-6798
52. Bedrov, D.; Borodin, O.; Li, Z.; Smith, G. D. J. Phys. Chem. B 2010, 114 (15) 4984-4997
53. Reed, S. K.; Lanning, O. J.; Madden, P. A. J. Chem. Phys. 2007, 126, 084704
54. Vatamanu, J.; Borodin, O.; Smith., G. D. Phys. Chem. Chem. Phys. 2010, 12, 183
55. Gingrich, T. R.; Wilson, M. Phys. Chem. Phys. 2010, 500, 178
56. Siepmann, J. I.; Sprik, M. J. Chem. Phys. 1995, 102, 511
57. Kawata, M.; Mikami, M. Chem. Phys. Lett. 2001, 340, 157
58. Kawata, M.; Nagashima, U. Chem. Phys. Lett. 2001, 340, 165
59. Kawata, M.; Mikami, M.; Nagashima, U. J. Chem. Phys. 2002, 116, 3430
60. Kawata, M.; Mikami, M.; Nagashima, U. J. Chem. Phys. 2002, 117, 3526
61. Kawata, M.; Mikami, M.; Nagashima, U. J. Chem. Phys. 2001, 115, 4457
62. Tuckerman, X. M. E.; Berne, B. J.; Martyna., G. J. J. Chem. Phys. 1990, 97, 1990
63. Hoover, W. G. Phys. Rev. A 1985, 31, 1695
64. Nanbu, N.; Sasaki, Y.; Kitamura, F. Electrochem. Commun. 2003, 5, 383
65. Nanbu, N.; Kato, T.; Sasaki, Y.; Kitamura, F. Electrochemistry 2005, 73, 610
66. Feng, G.; Huang, J.; Sumpter, B. G.; Meunier, V.; Qiao, R. Phys. Chem. Chem. Phys. 2010, 12, 5468
67. Feng, G.; Zhang, J. S.; Qiao, R. J. Phys. Chem. C 2009, 113, 4549
68. Wang, S.; Li, S.; Cao, Z.; Yan, T. J. Phys. Chem. C 2010, 114, 990
69. Feng, G.; Qiao, R.; Huang, J.; Sumpter, B. G.; Meunier, V. ACS Nano 2010, 4, 2382
70. Fedorov, M. V.; Kornyshev, A. A. J. Phys. Chem. B 2008, 112, 11868
71. Fedorov, M. V.; Kornyshev, A. A. Electrochim. Acta 2008, 53, 6835
72. Lauw, Y.; Horne, M. D.; Rodopoulos, T.; Leermarks, F. A. M. Phys. Rev. Lett. 2009, 103, 117801
73. Bazant, M. Z.; Storey, D. B.; Kornishev, A. A. arXiv:1010.3490v2, 2011.
74. Pinnila, C.; Del Popolo, M. G.; Kohanoff, J.; Lynden-Bell, R. M. J. Phys. Chem. B 2007, 111, 4877
75. Lanning, O.; Madden, P. J. Chem. Phys. 2004, 108, 11069
76. Urahata, S. M.; Ribeiro, M. C. C. J. Chem. Phys. 2006, 124, 074513
77. Bhargava, B. L.; Balasubramian, S. J. Chem. Phys. 2005, 123, 144505
78. Triolo, A.; Russina, O.; Hardacre, C.; Nieuwenhuyzen, M.; Gonzalez, M. A.; Grimm, H. J. Phys. Chem. B 2005, 109, 22061
79. Del Pópolo, M. G.; Voth, G. A. J. Phys. Chem. B 2004, 108, 1744
80. Margulis, C. J.; Stern, H. A.; Berne, B. J. J. Phys. Chem. B 2002, 106, 12017