An ab initio study of the primary hydration and proton transfer of CF 3SO3H and CF3O(CF2) 2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

Solid State Ionics

Volumn 199-200, Issue 1, 2011, Pages 6-13

  Wang, Chen ^a   Clark II, Jeffrey K ^a   Kumar, Milan ^a   Paddison, Stephen J ^a  

^a University of Tennessee Knoxville   (United States)

Author keywords

Basis set; Diffuse functions; Electronic structure; Ionomer; Perfluorosulfonic acid; Proton exchange membrane; Proton transfer

Indexed keywords

AB INITIO STUDY; BASIS SETS; DIFFUSE FUNCTIONS; ELECTRONWITHDRAWING; GAUSSIAN BASIS SETS; HYDRATING WATER MOLECULES; OPTIMIZED GEOMETRIES; PERFLUOROSULFONIC ACID; PFSA MEMBRANES; PROTON DISSOCIATION; PROTON EXCHANGE MEMBRANE; SHORT SIDE CHAINS; SIDE-CHAINS; STRUCTURAL PARAMETER; WATER MOLECULE;

CALCULATIONS; ELECTRONIC STRUCTURE; HYDRATION; IONOMERS; PROTON TRANSFER;

MOLECULES;

EID: 80052930033     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2011.07.002     Document Type: Article

References (71)

1. Y.Y. Shao, G.P. Yin, Z.B. Wang, and Y.Z. Gao J. Power Sources 167 2007 235
2. M. Granovskii, I. Dincer, and M.A. Rosen Int. J. Hydrogen Energy 31 3 2006 337
3. K.D. Kreuer, S.J. Paddison, E. Spohr, and M. Schuster Chem. Rev. 104 2004 4637
4. O. Savadogo J. Power Sources 127 2004 135
5. M. Doyle, and G. Rajendran Handbook of Fuel Cells-Fundamentals Technology and Applications,Volume 3-Fuel Cell Technology and Applications 2003 Wiley and Sons Chichester, UK
6. K.D. Kreuer Handbook of Fuel Cells-Fundamentals, Technology and Applications, Volume 3-Fuel Cell Technology and Applications 2003 J. Wiley and Sons Chichester, UK
7. G. Alberti, and M. Casciola Annu. Rev. Mater. Res. 33 2003 129
8. M.E. Schuster, and W.H. Meyer Annu. Rev. Mater. Res. 33 2003 233
9. J. Roziere, and D.J. Jones Annu. Rev. Mater. Res. 33 2003 503
10. S.J. Paddison Annu. Rev. Mater. Res. 33 2003 289
11. K.A. Mauritz, and R.B. Moore Chem. Rev. 104 2004 4535
12. M.A. Hickner, H. Ghassemi, Y.S. Kim, B.R. Einsla, and J.E. McGrath Chem. Rev. 104 2004 4587
13. A. Biyikoglu Int. J. Hydrogen Energy 30 2005 1181
14. D. Cheddie, and N. Munroe J. Power Sources 147 2005 72
15. Z.Y. Yang, and R.G. Rajendran Angew. Chem. Int. Ed. 44 2005 564
16. S.J. Hamrock, and M.A. Yandrasits Polym. Rev. 46 2006 219
17. B.R. Ezzell, W.P. Carl, W.A. Mod, The Dow Chemical Company, U.S., 1982.
18. J.A. Elliott, and S.J. Paddison Phys. Chem. Chem. Phys. 9 2007 2602
19. K. Malek, M. Eikerling, Q.P. Wang, Z.S. Liu, S. Otsuka, K. Akizuki, and M. Abe J. Chem. Phys. 129 2008 204702
20. S. Yamamoto, and S.A. Hyodo Polym. J. 35 2003 519
21. J.T. Wescott, Y. Qi, L. Subramanian, and T.W. Capehart J. Chem. Phys. 124 2006 134702
22. D.Y. Galperin, and A.R. Khokhlov Macromol. Theory Simul. 15 2006 137
23. P.G. Khalatur, S.K. Talitskikh, and A.R. Khokhlov Macromol. Theory Simul. 11 2002 566
24. D.-S. Wu, S.J. Paddison, and J.A. Elliott Energy Environ. Sci. 1 2008 284
25. D.S. Wu, S.J. Paddison, and J.A. Elliott Macromolecules 42 9 2009 3358
26. D.S. Wu, S.J. Paddison, J.A. Elliott, and S.J. Hamrock Langmuir 26 2010 14308
27. A. Vishnyakov, and A.V. Neimark J. Phys. Chem. B 104 2000 4471
28. S.S. Jang, V. Molinero, T. Cagin, and W.A. Goddard J. Phys. Chem. B 108 2004 3149
29. S. Urata, J. Irisawa, A. Takada, W. Shinoda, S. Tsuzuki, and M. Mikami J. Phys. Chem. B 109 2005 4269
30. S. Urata, J. Irisawa, A. Takada, W. Shinoda, S. Tsuzuki, and M. Mikami J. Phys. Chem. B 109 2005 17274
31. N.P. Blake, M.K. Petersen, G.A. Voth, and H. Metiu J. Phys. Chem. B 109 2005 24244
32. N.P. Blake, G. Mills, and H. Metiu J. Phys. Chem. B 111 2007 2490
33. A. Venkatnathan, R. Devanathan, and M. Dupuis J. Phys. Chem. B 111 2007 7234
34. R. Devanathan, A. Venkatnathan, and M. Dupuis J. Phys. Chem. B 111 2007 13006
35. I.H. Hristov, S.J. Paddison, and R. Paul J. Phys. Chem. B 112 2008 2937
36. S.T. Cui, J.W. Liu, M.E. Selvan, S.J. Paddison, D.J. Keffer, and B.J. Edwards J. Phys. Chem. B 112 42 2008 13273
37. S. Dokmaisrijan, and E. Spohr J. Mol. Liq. 129 2006 92
38. M.K. Petersen, F. Wang, N.P. Blake, H. Metiu, and G.A. Voth J. Phys. Chem. B 109 2005 3727
39. B.F. Habenicht, S.J. Paddison, and M.E. Tuckerman Phys. Chem. Chem. Phys. 12 2010 8728
40. M. Eikerling, S.J. Paddison, L.R. Pratt, and T.A. Zawodzinski Chem. Phys. Lett. 368 2003 108
41. A. Roudgar, S.P. Narasimachary, and M. Eikerling J. Phys. Chem. B 110 2006 20469
42. R.L. Hayes, S.J. Paddison, and M.E. Tuckerman J. Phys. Chem. B 113 2009 16574
43. B.F. Habenicht, S.J. Paddison, and M.E. Tuckerman J. Mater. Chem. 20 2010 6342
44. S.J. Paddison, L.R. Pratt, T. Zawodzinski, and D.W. Reagor Fluid Phase Equilib. 151 1998 235
45. S.J. Paddison, and T.A. Zawodzinski Jr. Solid State Ionics 113-115 1998 333
46. V.A. Glezakou, M. Dupuis, and C.J. Mundy Phys. Chem. Chem. Phys. 9 43 2007 5752
47. K. Sagarik, M. Phonyiem, C. Lao-Ngam, and S. Chaiwongwattana Phys. Chem. Chem. Phys. 10 15 2008 2098
48. M. Webber, N. Dimakis, D. Kumari, M. Fuccillo, and E.S. Smotkin Macromolecules 43 13 2010 5500
49. M. Phonyiem, S. Chaiwongwattana, C. Lao-ngam, and K. Sagarik Phys. Chem. Chem. Phys. 13 23 2011 10923
50. S.J. Paddison J. New Mater. Electrochem. Syst. 4 2001 197
51. M. Eikerling, S.J. Paddison, and T.A. Zawodzinski J. New Mater. Electrochem. Syst. 5 1 2002 15
52. S. Urata, J. Irisawa, A. Takada, S. Tsuzuki, W. Shinoda, and M. Mikami Phys. Chem. Chem. Phys. 6 2004 3325
53. S.J. Paddison, K.D. Kreuer, and J. Maier Phys. Chem. Chem. Phys. 8 2006 4530
54. L. Vilciauskas, S.J. Paddison, and K.D. Kreuer J. Phys. Chem. A 113 2009 9193
55. C. Wang, and S.J. Paddison Phys. Chem. Chem. Phys. 12 4 2009 970
56. S.J. Paddison, and J.A. Elliott J. Phys. Chem. A 109 2005 7583
57. S.J. Paddison, and J.A. Elliott Phys. Chem. Chem. Phys. 8 2006 2193
58. S.J. Paddison, and J.A. Elliott Solid State Ionics 177 2006 2385
59. S.J. Paddison, and J.A. Elliott Solid State Ionics 178 2007 561
60. C. Wang, and S.J. Paddison Phys. Chem. Chem. Phys. 12 2010 970
61. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03 2004 Gaussian Inc. Wallingford, CT
62. H.B. Schlegel J. Comput. Chem. 3 1982 214
63. Pc Harihara, and J.A. Pople Theor. Chim. Acta 28 1973 213
64. A.D. Becke J. Chem. Phys. 98 1993 5648
65. A.D. Becke J. Chem. Phys. 98 1993 1372
66. X. Xu, and W.A. Goddard Proc. Natl. Acad. Sci. U.S.A. 101 9 2004 2673
67. A.D. McLean, and G.S. Chandler J. Chem. Phys. 72 1980 5639
68. T. Clark, J. Chandrasekhar, G.W. Spitznagel, and P.V. Schleyer J. Comput. Chem. 4 3 1983 294
69. C.M. Breneman, and K.B. Wiberg J. Comput. Chem. 11 3 1990 361
70. G.W. Spitznagel, T. Clark, P. von Ragué Schleyer, and W.J. Hehre J. Comput. Chem. 8 8 1987 1109
71. M. Laporta, M. Pegoraro, and L. Zanderighi Phys. Chem. Chem. Phys. 1 19 1999 4619