Cluster-continuum quantum mechanical models to guide the choice of anions for Li+-conducting ionomers

Journal of Chemical Physics

Volumn 139, Issue 20, 2013, Pages

  Shiau, Huai Suen ^a   Liu, Wenjuan ^b   Colby, Ralph H ^b   Janik, Michael J ^a  

^a The Pennsylvania State University   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; FUELS; IONOMERS; NEGATIVE IONS; POLYETHYLENE OXIDES; POSITIVE IONS; QUANTUM THEORY;

BOLTZMANN STATISTICS; ENTROPY DIFFERENCES; ION-PAIR SEPARATION; POLARIZABLE CONTINUUMS; QUANTUM MECHANICAL; QUANTUM MECHANICAL MODEL; RELATIVE ENERGIES; SPECIFIC SOLVATION;

LITHIUM;

EID: 84962338944     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4832044     Document Type: Article

References (66)

1. D. J. Bannister, G. R. Davies, I. M. Ward, and J. E. Mcintyre, Polymer 25, 1291-1296 (1984). 10.1016/0032-3861(84)90378-1
2. L. C. Hardy and D. F. Shriver, J. Am. Chem. Soc. 107, 3823-3828 (1985). 10.1021/ja00299a012
3. E. Tsuchida, N. Kobayashi, and H. Ohno, Macromolecules 21, 96-100 (1988). 10.1021/ma00179a020
4. M. Watanabe, S. Nagano, K. Sanui, and N. Ogata, Solid State Ionics 28-30, 911-917 (1988). 10.1016/0167-2738(88)90303-7
5. E. Tsuchida, H. Ohno, N. Kobayashi, and H. Ishizaka, Macromolecules 22, 1771-1775 (1989). 10.1021/ma00194a046
6. E. A. Rietman and M. L. Kaplan, J. Polym. Sci., Part C: Polym. Lett. 28, 187-191 (1990). 10.1002/pol.1990.140280601
7. T. Fujinami, A. Tokimune, M. A. Mehta, D. F. Shriver, and G. C. Rawsky, Chem. Mater. 9, 2236-2239 (1997). 10.1021/cm970399z
8. Z. Florjanczyk, W. Bzducha, W. Wieczorek, E. Zygadlo-Monikowska, W. Krawiec, and S. H. Chung, J. Phys. Chem. B 102, 8409-8416 (1998). 10.1021/jp982120n
9. K. E. Thomas, S. E. Sloop, J. B. Kerr, and J. Newman, J. Power Sources 89, 132-138 (2000). 10.1016/S0378-7753(00)00420-1
10. D. E. Fenton, J. M. Parker, and P. V. Wright, Polymer 14, 589-589 (1973). 10.1016/0032-3861(73)90146-8
11. M. Armand, Solid State Ionics 69, 309-319 (1994). 10.1016/0167-2738(94) 90419-7
12. F. Croce, G. B. Appetecchi, L. Persi, and B. Scrosati, Nature (London) 394, 456-458 (1998). 10.1038/28818
13. P. V. Wright, MRS Bull. 27, 597-602 (2002). 10.1557/mrs2002.194
14. M. Yoshizawa, K. Ito-Akita, and H. Ohno, Electrochim. Acta 45, 1617-1621 (2000). 10.1016/S0013-4686(99)00325-4
15. Y. Kato, S. Yokoyama, T. Yabe, H. Ikuta, Y. Uchimoto, and M. Wakihara, Electrochim. Acta 50, 281-284 (2004). 10.1016/j.electacta.2003.12.066
16. T. Bando, Y. Aihara, K. Hayamizu, and E. Akiba, J. Electrochem. Soc. 151, A898-A904 (2004). 10.1149/1.1738680
17. S. C. Dou, S. H. Zhang, R. J. Klein, J. Runt, and R. H. Colby, Chem. Mater. 18, 4288-4295 (2006). 10.1021/cm0603699
18. D. Fragiadakis, S. C. Dou, R. H. Colby, and J. Runt, Macromolecules 41, 5723-5728 (2008). 10.1021/ma800263b
19. D. Fragiadakis, S. Dou, R. H. Colby, and J. Runt, J. Chem. Phys. 130, 064907 (2009). 10.1063/1.3063659
20. R. J. Klein, S. H. Zhang, S. Dou, B. H. Jones, R. H. Colby, and J. Runt, J. Chem. Phys. 124, 144903 (2006). 10.1063/1.2186638
21. D. M. Hayes, P. A. Kollman, and S. Rothenberg, J. Am. Chem. Soc. 99, 2150-2154 (1977). 10.1021/ja00449a021
22. S. F. Smith, J. Chandrasekhar, and W. L. Jorgensen, J. Phys. Chem. 86, 3308-3318 (1982). 10.1021/j100214a010
23. T. M. Krygowski and W. R. Fawcett, J. Am. Chem. Soc. 97, 2143-2148 (1975). 10.1021/ja00841a026
24. X. B. Hu, Q. X. Lin, J. Y. Gao, Y. T. Wu, and Z. B. Zhang, Chem. Phys. Lett. 516, 35-39 (2011). 10.1016/j.cplett.2011.09.051
25. J. Scheers, L. Niedzicki, G. Z. Zukowska, P. Johansson, W. Wieczorek, and P. Jacobsson, Phys. Chem. Chem. Phys. 13, 11136-11147 (2011). 10.1039/c1cp20063a
26. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117-129 (1981). 10.1016/0301-0104(81)85090-2
27. S. Miertus and J. Tomasi, Chem. Phys. 65, 239-245 (1982). 10.1016/0301-0104(82)85072-6
28. J. Tomasi and M. Persico, Chem. Rev. 94, 2027-2094 (1994). 10.1021/cr00031a013
29. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chem. Phys. Lett. 255, 327-335 (1996). 10.1016/0009-2614(96)00349-1
30. J. R. Pliego and J. M. Riveros, J. Phys. Chem. A 105, 7241-7247 (2001). 10.1021/jp004192w
31. E. Westphal and J. R. Pliego, J. Chem. Phys. 123, 074508 (2005). 10.1063/1.2001632
32. J. R. Pliego and J. M. Riveros, J. Phys. Chem. A 106, 7434-7439 (2002). 10.1021/jp025928n
33. P. Johansson and P. Jacobsson, J. Phys. Chem. A 105, 8504-8509 (2001). 10.1021/jp0109832
34. P. Johansson, J. Phys. Chem. A 110, 12077-12080 (2006). 10.1021/jp0653297
35. P. Johansson and P. Jacobsson, J. Power Sources 153, 336-344 (2006). 10.1016/j.jpowsour.2005.05.048
36. P. Johansson and P. Jacobsson, Solid State Ionics 177, 2691-2697 (2006). 10.1016/j.ssi.2006.04.007
37. P. Johansson, Phys. Chem. Chem. Phys. 9, 1493-1498 (2007). 10.1039/b612297c
38. S. Liang, M. V. O'Reilly, U. H. Choi, H. S. Shiau, J. Bartels, Q. Chen, J. Runt, K. I. Winey, and R. H. Colby, " High Ion-Content Siloxane Phosphonium Ionomers with Very Low Tg.," Chem. Mater. (submitted).
39. Y. Marcus, J. Solution Chem. 16, 735-744 (1987). 10.1007/BF00652576
40. Y. Marcus, J. Phys. Chem. B 111, 572-580 (2007). 10.1021/jp0643808
41. R. M. Fuoss and C. A. Kraus, J. Am. Chem. Soc. 55, 2387-2399 (1933). 10.1021/ja01333a026
42. J. Barthel, R. Gerber, and H. J. Gores, Ber. Bunsenges. Phys. Chem. 88, 616-622 (1984). 10.1002/bbpc.19840880709
43. M. Hojo, T. Takiguchi, M. Hagiwara, H. Nagai, and Y. Imai, J. Phys. Chem. 93, 955-961 (1989). 10.1021/j100339a079
44. S. Petrucci, M. C. Masiker, and E. M. Eyring, J. Solution Chem. 37, 1031-1035 (2008). 10.1007/s10953-008-9285-z
45. M. Hojo, T. Ueda, H. Hamada, Z. D. Chen, and S. Umetani, J. Mol. Liq. 145, 24-32 (2009). 10.1016/j.molliq.2008.11.009
46. D. Benitez, E. Tkatchouk, and W. A. Goddard III, Organometallics 28, 2643-2645 (2009). 10.1021/om900041j
47. D. Benitez, E. Tkatchouk, and W. A. Goddard III, Chem. Commun. 2008, 6194-6196. 10.1039/B815665D
48. W. Liu, M. J. Janik, R. H. Colby, in Polymers for Energy Storage and Delivery: Polyelectrolytes for Batteries and Fuel Cells, ACS Symposium Series Vol. 1096, edited by, K. Page, C. Soles, and, J. Runt, (American Chemical Society, Washington, 2012), Chap. 2, pp. 19-44.
49. M. J. Ziegler and J. D. Madura, J. Solution Chem. 40, 1383-1398 (2011). 10.1007/s10953-011-9732-0
50. J. R. Pliego and J. M. Riveros, Chem. Phys. Lett. 355, 543-546 (2002). 10.1016/S0009-2614(02)00377-9
51. C. Fanggao, G. A. Saunders, E. F. Lambson, R. N. Hampton, G. Carini, G. DiMarco, and M. Lanza, J. Polym. Sci. Part B: Polym. Phys. 34, 425-433 (1996). 10.1002/(SICI)1099-0488(199602)34:3<425::AID-POLB3>3.0.CO;2-S
52. A. G. Baboul, P. C. Redfern, A. Sutjianto, and L. A. Curtiss, J. Am. Chem. Soc. 121, 7220-7227 (1999). 10.1021/ja990507d
53. S. W. Liang, U. H. Choi, W. J. Liu, J. Runt, and R. H. Colby, Chem. Mater. 24, 2316-2323 (2012). 10.1021/cm3005387
54. M. B. More, E. D. Glendening, D. Ray, D. Feller, and P. B. Armentrout, J. Phys. Chem 100, 1605-1614 (1996). 10.1021/jp9523175
55. S. E. Hill, E. D. Glendening, and D. Feller, J. Phys. Chem. A 101, 6125-6131 (1997). 10.1021/jp971124+
56. G. Mao, M. L. Saboungi, D. L. Price, Y. S. Badyal, and H. E. Fischer, Europhys. Lett. 54, 347-353 (2001). 10.1209/epl/i2001-00249-7
57. O. Borodin and G. D. Smith, Macromolecules 39, 1620-1629 (2006). 10.1021/ma052277v
58. O. Borodin, G. D. Smith, and R. Douglas, J. Phys. Chem. B 107, 6824-6837 (2003). 10.1021/jp027539z
59. O. Borodin, G. D. Smith, and R. L. Jaffe, J. Comput. Chem. 22, 641-654 (2001). 10.1002/jcc.1033
60. M. Dissanayake and R. Frech, Macromolecules 28, 5312-5319 (1995). 10.1021/ma00119a022
61. R. Frech, W. Huang, and M. Dissanayake, in Ionic Association of Lithium Triflate in Glymes, Model Solvents, and High Molecular Weight Poly(ethylene oxide), Solid State Ionics IV Vol. 369, edited by, G. A. Nazri, J. M. Tarascon, and, M. Schreiber, (Materials Research Society, Pittsburgh, 1995), pp. 523-534.
62. T. Caruso, S. Capoleoni, E. Cazzanelli, R. G. Agostino, P. Villano, and S. Passerini, Ionics 8, 36-43 (2002). 10.1007/BF02377751
63. L. Onsager, J. Am. Chem. Soc. 58, 1486-1493 (1936). 10.1021/ja01299a050
64. D. A. McQuarrie, Statistical Mechanics (University Science Books, 2000).
65. R. J. Klein, D. T. Welna, A. L. Weikel, H. R. Allcock, and J. Runt, Macromolecules 40, 3990-3995 (2007). 10.1021/ma070357o
66. See supplementary material at http://dx.doi.org/10.1063/1.4832044 E-JCPSA6-139-008345 for (1) procedure for determining the scale factor in the CCM model, (2) procedure for optimizing the structures, (3) optimized structures for other Li-anion systems, and (4) entropy analysis.