First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/imidazole (2:1) system

Solid State Ionics

Volumn 252, Issue , 2013, Pages 34-39

  Vilčiauskas, Linas ^a   Tuckerman, Mark E ^b   Melchior, Jan P ^a   Bester, Gabriel ^a   Kreuer, Klaus Dieter ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b NEW YORK UNIVERSITY   (United States)

Author keywords

Ab initio molecular dynamics; Imidazole; PEM fuel cells; Phosphoric acid; Poly(benzimidazole) H3PO4; Proton conduction

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; BENZIMIDAZOLES; IMIDAZOLE; PEM FUEL CELL; PROTON CONDUCTION;

COMPLEX NETWORKS; HYDROGEN BONDS; MOLECULAR DYNAMICS; POLYELECTROLYTES; POLYMERS; PROTON CONDUCTIVITY; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC);

PHOSPHORIC ACID;

EID: 84888290107     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2013.07.003     Document Type: Article

References (61)

1. D. Marx ChemPhysChem 7 2006 1848
2. C.A. Wraight Biochim. Biophys. Acta 1757 2006 886
3. T.E. DeCoursey J. Physiol. 586 2008 5305
4. T. Norby Nature 410 2001 877
5. K.D. Kreuer Chem. Mater. 8 1996 610
6. K.D. Kreuer, S.J. Paddison, E. Spohr, and M. Schuster Chem. Rev. 104 2004 4637
7. M.E. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello J. Phys. Chem. 99 1995 5749
8. M.E. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello J. Chem. Phys. 103 1995 150
9. N. Agmon Chem. Phys. Lett. 244 1995 456
10. D. Marx, M.E. Tuckerman, J. Hutter, and M. Parrinello Nature 397 1999 601
11. M.E. Tuckerman, D. Marx, and M. Parrinello Nature 417 2002 925
12. R. Vuilleumier, and D. Borgis J. Chem. Phys. 111 1999 4251
13. U.W. Schmitt, and G.A. Voth J. Chem. Phys. 111 1999 9361
14. O. Markovitch, H. Chen, S. Izvekov, F. Paesani, G.A. Voth, and N. Agmon J. Phys. Chem. B 112 2008 9456
15. D. Marx, A. Chandra, and M.E. Tuckerman Chem. Rev. 110 2010 2174
16. T.C. Berkelbach, H.-S. Lee, and M.E. Tuckerman Phys. Rev. Lett. 103 2009 238302
17. S. Woutersen, and H.J. Bakker Phys. Rev. Lett. 96 2006 138305
18. T. Dippel, K.D. Kreuer, J.C. Lassègues, and D. Rodriguez Solid State Ionics 61 1993 41
19. A. Kawada, A.R. McGhie, and M.M. Labes J. Chem. Phys. 52 1970 3121
20. K.D. Kreuer, A. Fuchs, M. Ise, M. Spaeth, and J. Maier Electrochim. Acta 43 1998 1281
21. W. Münch, K.D. Kreuer, W. Silvestri, J. Maier, and G. Seifert Solid State Ionics 145 2001 437
22. M. Iannuzzi, and M. Parrinello Phys. Rev. Lett. 93 2004 025901
23. M. Iannuzzi J. Chem. Phys. 124 2006 204710
24. H. Chen, T. Yan, and G.A. Voth J. Phys. Chem. A 113 2009 4507
25. L. Vilčiauskas, M.E. Tuckerman, G. Bester, S.J. Paddison, and K.D. Kreuer Nat. Chem. 4 2012 461
26. R.A. Munson J. Phys. Chem. 68 1964 3374
27. J. Wainright, J. Wang, D. Weng, R. Savinell, and M. Litt J. Electrochem. Soc. 142 1995 L121
28. Y. Ma, J. Wainright, M. Litt, and R. Savinell J. Electrochem. Soc. 151 2004 A8
29. Q. Li, J.O. Jensen, R.F. Savinell, and N.J. Bjerrum Prog. Polym. Sci. 34 2009 449
30. S. Pahari, C.K. Choudhury, P.R. Pandey, M. More, A. Venkatnathan, and S. Roy J. Phys. Chem. B 116 2012 7357
31. A. Schechter, R.F. Savinell, J.S. Wainright, and D. Ray J. Electrochem. Soc. 156 2009 B283
32. L.-X. Xiao, H.F. Zhang, E. Scanlon, L.S. Ramanathan, E.W. Choe, D. Rogers, T. Apple, and B.C. Benicewicz Chem. Mater. 17 2005 5328
33. J. Mader, L. Xiao, T.J. Schmidt, and B.C. Benicewicz Adv. Polym. Sci. 216 2008 63
34. A. Schechter, and R.F. Savinell Solid State Ionics 147 2002 181
35. M. Yoshizawa, W. Xu, and C.A. Angell J. Am. Chem. Soc. 125 2003 15411
36. C. Chen, P.Y. Zavalij, and M.S. Whittingham Acta Crystallogr. E 62 2006 O258
37. J.A. Morrone, and M.E. Tuckerman J. Chem. Phys. 117 2002 4403
38. J.A. Morrone, K.E. Hasllinger, and M.E. Tuckerman J. Phys. Chem. B 110 2006 3712
39. B.C. Wood, and N. Marzari Phys. Rev. B 76 2007 134301
40. H.-S. Lee, and M.E. Tuckerman J. Phys. Chem. C 112 2008 9917
41. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
42. CPMD ver. 3.15, Max-Planck-Institut für Festkörperforschung, Stuttgart and IBM Zurich Research Laboratory 1995-2012
43. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 1133
44. A.D. Becke Phys. Rev. A 38 1988 3098
45. C. Lee, W. Yang, and R. Parr Phys. Rev. B 37 1988 785
46. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
47. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl J. Chem. Theory Comput. 4 2008 435
48. C. Oostenbrink, A. Villa, A.E. Mark, and W.F. van Gunsteren J. Comput. Chem. 25 2004 1656
49. A.K. Malde, L. Zuo, M. Breeze, M. Stroet, D. Poger, P.C. Nair, C. Oostenbrink, and A.E. Mark J. Chem. Theory Comput. 7 2011 4026
50. S.A.H. Spieser, B.R. Leeflang, L.M.J. Kroon-Batenburg, and J. Kroon J. Phys. Chem. A 104 2000 7333
51. M.E. Tuckerman, B.J. Berne, G.J. Martyna, and M.L. Klein J. Chem. Phys. 99 1993 2796
52. G.J. Martyna, M.L. Klein, and M.E. Tuckerman J. Chem. Phys. 97 1992 2635
53. R. Bouchet, and E. Siebert Solid State Ionics 118 1999 287
54. J. P. Melchior, (preliminary data from NMR relaxometry measurements).
55. J.W. Traer, and G.R. Goward Phys. Chem. Chem. Phys. 12 2010 263
56. L. Vilčiauskas, Ph.D. thesis, Universität Stuttgart (2012).
57. L. Vilčiauskas, M. E. Tuckerman, B. Frick, G. Bester, K. D. Kreuer, (in preparation).
58. A. Bozkurt, M. Ise, K.D. Kreuer, W.H. Meyer, and G. Wegner Solid State Ionics 125 1999 225
59. L. Vilčiauskas, C.C. de Araujo, and K.D. Kreuer Solid State Ionics 212 2012 6
60. P. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello Science 291 2001 2121
61. A. Hassanali, M.K. Prakash, H. Eshet, and M. Parrinello Proc. Natl. Acad. Sci. U. S. A. 108 2011 20410