On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids

Journal of Chemical Physics

Volumn 142, Issue 2, 2015, Pages

  Paek, Eunsu ^a   Pak, Alexander J ^a   Hwang, Gyeong S ^a  

^a The University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAPACITANCE; DENSITY FUNCTIONAL THEORY; ELECTRODES; ELECTROLYTES; ELECTROLYTIC CAPACITORS; ELECTRONIC STRUCTURE; GRAPHENE; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; POLARIZATION;

ELECTRIC DOUBLE LAYER; ELECTRODE-ELECTROLYTE INTERFACES; ELECTRONIC POLARIZATION; INTERFACIAL STRUCTURES; POLARIZATION EFFECT; PREDICTIVE CAPABILITIES; SPATIAL CHARGE DISTRIBUTION; SUPER CAPACITOR;

IONIC LIQUIDS;

EID: 84923873742     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4905328     Document Type: Article

References (49)

1. B. E. Conway, Electrochemical Supercapacitors: Scientific Fundamentals and Technological Applications (Kluwar Academic, New York, 1999).
2. G. Wang, L. Zhang, and J. Zhang, Chem. Soc. Rev. 41, 797 (2012). 10.1039/c1cs15060j
3. P. F. Ribeiro, B. K. Johnson, M. L. Crow, A. Arsoy, and Y. Liu, Proc. IEEE 89, 1744 (2001). 10.1109/5.975900
4. I. Hadjipaschalis, A. Poullikkas, and V. Efthimiou, Renewable Sustainable Energy Rev. 13, 1513 (2009). 10.1016/j.rser.2008.09.028
5. P. Simon and Y. Gogotsi, Acc. Chem. Res. 46, 1094 (2013). 10.1021/ar200306b
6. M. Armand, F. Endres, D. R. MacFarlane, H. Ohno, and B. Scrosati, Nat. Mater. 8, 621 (2009). 10.1038/nmat2448
7. H. Liu, Y. Liu, and J. Li, Phys. Chem. Chem. Phys. 12, 1685 (2010). 10.1039/b921469k
8. G. Xiong, C. Meng, R. G. Reifenberger, P. P. Irazoqui, and T. S. Fisher, Electroanalysis 26, 30 (2014). 10.1002/elan.201300238
9. F. Béguin, V. Presser, A. Balducci, and E. Frackowiak, Adv. Mater. 26, 2219 (2014). 10.1002/adma.201304137
10. S. Maolin, Z. Fuchun, W. Guozhong, F. Haiping, W. Chunlei, C. Shimou, Z. Yi, and H. Jun, J. Chem. Phys. 128, 134504 (2008). 10.1063/1.2898497
11. J. Vatamanu, L. Cao, O. Borodin, D. Bedrov, and G. D. Smith, J. Phys. Chem. Lett. 2, 2267 (2011). 10.1021/jz200879a
12. G. Feng, J. S. Zhang, and R. Qiao, J. Phys. Chem. C 113, 4549 (2009). 10.1021/jp809900w
13. S. A. Kislenko, I. S. Samoylov, and R. H. Amirov, Phys. Chem. Chem. Phys. 11, 5584 (2009). 10.1039/b823189c
14. J. Vatamanu, Z. Hu, D. Bedrov, C. Perez, and Y. Gogotsi, J. Phys. Chem. Lett. 4, 2829 (2013). 10.1021/jz401472c
15. C. Merlet, B. Rotenberg, P. A. Madden, P.-L. Taberna, P. Simon, Y. Gogotsi, and M. Salanne, Nat. Mater. 11, 306 (2012). 10.1038/nmat3260
16. Y. Shim, H. J. Kim, and Y. Jung, Faraday Discuss. 154, 249 (2012). 10.1039/c1fd00086a
17. A. D. MacKerell, D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 102, 3586 (1998). 10.1021/jp973084f
18. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995). 10.1021/ja00124a002
19. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996). 10.1021/ja9621760
20. C. Merlet, C. Péan, B. Rotenberg, P. A. Madden, P. Simon, and M. Salanne, J. Phys. Chem. Lett. 4, 264 (2013). 10.1021/jz3019226
21. J. Vatamanu, O. Borodin, and G. D. Smith, J. Phys. Chem. B 115, 3073 (2011). 10.1021/jp2001207
22. E. Paek, A. J. Pak, and G. S. Hwang, J. Electrochem. Soc. 160, A1 (2013). 10.1149/2.019301jes
23. E. Paek, A. J. Pak, K. E. Kweon, and G. S. Hwang, J. Phys. Chem. C 117, 5610 (2013). 10.1021/jp312490q
24. A. J. Pak, E. Paek, and G. S. Hwang, Carbon 68, 734 (2014). 10.1016/j.carbon.2013.11.057
25. A. J. Pak, E. Paek, and G. S. Hwang, Phys. Chem. Chem. Phys. 15, 19741 (2013). 10.1039/C3CP52590B
26. E. Paek, A. J. Pak, and G. S. Hwang, J. Phys. Chem. C 117, 23539 (2013). 10.1021/jp408085w
27. B. C. Wood, T. Ogitsu, M. Otani, and J. Biener, J. Phys. Chem. C 118, 4 (2014). 10.1021/jp4044013
28. G. Kaminski and W. L. Jorgensen, J. Phys. Chem. 100, 18010 (1996). 10.1021/jp9624257
29. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
30. See supplementary material http://dx.doi.org/10.1063/1.4905328 E-JCPSA6-142-003503 for additional discussion on equilibration procedures.
31. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
32. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pederson, J. Chem. Phys. 103, 8577 (1995). 10.1063/1.470117
33. I.-C. Yeh and M. L. Berkowitz, J. Chem. Phys. 111, 3155 (1999). 10.1063/1.479595
34. J. N. C. Lopes, J. Deschamps, and A. A. H. Pádua, J. Phys. Chem. B 108, 2038 (2004). 10.1021/jp0362133
35. J. de Andrade, E. S. Böse, and H. Stassen, J. Phys. Chem. B 106, 13344 (2002). 10.1021/jp0216629
36. L. Battezzati, C. Pisani, and F. Ricca, J. Chem. Soc., Faraday Trans. 2 71, 1629 (1975). 10.1039/f29757101629
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
38. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
39. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
40. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
41. S. Li, G. Feng, and P. T. Cummings, J. Phys.: Condens. Matter 26, 284106 (2014). 10.1088/0953-8984/26/28/284106
42. S. Zhang, N. Sun, X. He, X. Lu, and X. Zhang, J. Phys. Chem. Ref. Data 35, 1475 (2006). 10.1063/1.2204959
43. J. Vatamanu, O. Borodin, D. Bedrov, and G. D. Smith, J. Phys. Chem. C 116, 7940 (2012). 10.1021/jp301399b
44. M. Sha, Q. Dou, F. Luo, G. Zhu, and G. Wu, ACS Appl. Mater. Interfaces 6, 12556 (2014). 10.1021/am502413m
45. S. Wang, S. Li, Z. Cao, and T. Yan, J. Phys. Chem. C 114, 990 (2010). 10.1021/jp902225n
46. S. Luryi, Appl. Phys. Lett. 52, 501 (1988). 10.1063/1.99649
47. L. A. Ponomarenko, R. Yang, R. V. Gorbachev, P. Blake, A. S. Mayorov, K. S. Novoselov, M. I. Katsnelson, and A. K. Geim, Phys. Rev. Lett. 105, 136801 (2010). 10.1103/PhysRevLett.105.136801
48. S. Das Sarma, S. Adam, E. Hwang, and E. Rossi, Rev. Mod. Phys. 83, 407 (2011). 10.1103/revmodphys.83.407
49. Y. Lu, B. Goldsmith, D. R. Strachan, J. H. Lim, Z. Luo, and A. T. C. Johnson, Small 6, 2748 (2010). 10.1002/smll.201001324