The structure and proton transport mechanisms in the superprotonic phase of CSH2PO4: An ab initio molecular dynamics study

Journal of Physical Chemistry C

Volumn 112, Issue 26, 2008, Pages 9917-9930

  Lee, Hee Seung ^a,b   Tuckerman, Mark E ^a,c  

^a NEW YORK UNIVERSITY   (United States)

^b UNIVERSITY OF NORTH CAROLINA WILMINGTON   (United States)

^c NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM DIHYDROGEN PHOSPHATE; POTENTIAL APPLICATIONS; PROTON CONDUCTING MATERIALS; PROTON TRANSPORT; SUPERPROTONIC PHASE;

CESIUM; ELECTRIC BATTERIES; ELECTRON TRANSITIONS; FUEL CELLS; MECHANISMS;

PROTONS;

EID: 53549131702     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp800342y     Document Type: Article

References (78)

1. Glasser, L. Chem. Rev. 1975, 75, 21.
2. Kreuer, K.-D. ChemPhysChem. 2002, 3, 771.
3. Winter, M.; Brodd, R. J. Chem. Rev. 2004, 104, 4245.
4. Carrette, L.; Friedrich, K. A.; Stimming, U. ChemPhysChem. 2000, 1, 163.
5. Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. Chem. Rev. 2004, 104, 4637.
6. Wise, H. J. Phys. Chem. 1967, 71, 2843.
7. Rosso, L.; Tuckerman, M. E. Solid State Ionics 2003, 161, 219.
8. Baranov, A. I. Crystallogr. Rep. 2003, 48, 1012.
9. Levstik, A.; Blinc, R.; Kadaba, P.; Cizikov, S.; Levstik, I.; Filipic, C. Solid State Commun. 1975, 16, 1339.
10. Uesu, Y.; Kobayashi, J. Phys. Status Solidi A 1976, 34, 475.
11. Blinc, R.; Žekš, B.; Levstik, A.; Filipic, C.; Slak, J.; Burgar, M.; Zupanceic, I.; Shuvalov, L. A.; Baranov, A. I. Phys. Rev. Lett. 1979, 43, 231.
12. Matsunaga, H.; Itoh, K.; Nakamura, E. J. Phys. Soc. Jpn. 1980, 48, 2011.
13. Itoh, K.; Hagiwara, T.; Nakamura, E. J. Phys. Soc. Jpn. 1983, 52, 2626.
14. Baranov, A. I.; Khiznichenko, V. P.; Shuvalov, L. A. Ferroelectrics 1989, 100, 135.
15. Bronowska, W. J. Chem. Phys. 2001, 114, 611.
16. Boysen, D. A.; Haile, S. M.; Liu, H.; Secco, R. A. Chem. Mater. 2003, 15, 727.
17. Lee, K.-S. J. Phys. Chem. Solids 1996, 57, 333.
18. Ortiz, E.; Vargas, R. A.; Mellander, B.-E. J. Chem. Phys. 1999, 110, 4847.
19. Boysen, D. A.; Uda, T.; Chisholm, C. R. I.; Haile, S. M. Science 2004, 303, 68.
20. Haile, S. M.; Chisholm, C. R. I.; Sasaki, K.; Boysen, D. A.; Uda, T. Faraday Discuss. 2006, 134, 17.
21. Damyanovich, A.; Pintar, M. M.; Blinc, R.; Slak, J. Phys. Rev. B 1997, 56, 7942.
22. Yamada, K.; Sagara, T.; Yamane, Y.; Ohki, H.; Okuda, T. Solid State Ionics 2004, 175, 557.
23. Badot, J. C.; Colomban, P. Solid State Ionics 1989, 35, 143.
24. Belushkin, A. V.; David, W. I. F.; Ibberson, R. M.; Shuvalov, L. A. Acta Crystallogr. 1991, B47, 161.
25. Belushkin, A. V.; Carlile, C. J.; Shuvalov, L. A. J. Phys.: Condens. Matter 1992, 4, 389.
26. Mnch, W.; Kreuer. K. D.; Traub, U.; Maier, J. Solid State Ionics 1995, 77, 10.
27. Mnch, W.; Kreuer, K. D.; Traub, U.; Maier, J. J. Mol. Struct. 1996, 381, 1.
28. Chisholm, C. R. I.; Jang, Y. H., III Phys. Rev. B 2005, 72, 134103.
29. Belushkin, A. V.; MCgreevy, R. L.; Zetterstrom, P.; Shuvalov, L. A. Physica B 1998, 323, 241.
30. Zetterstrm, P.; Belushkin, A. V.; McGreevy, R. L.; Shuvalov, L. A. Solid State Ionics 1999, 116, 321.
31. Ke, X.; Tanaka, I. Phys. Rev. B 2004, 69, 165114.
32. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
33. Marx, D.; Hutter, J. In Modern Methods and Algorithms of Quantum Chemistry; NIC Series Vol. 1 ; Grotendorst, J., Ed.; John von Neuman institut für computing: Forschungszentrum, Jülich, 2000; pp 301-449.
34. Tuckerman, M. E. J. Phys.: Condens. Matter 2002, 14, R1297.
35. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
36. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
37. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
38. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
39. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
40. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
41. Moullet, I.; Andreoni, W.; Giannozzi, P. J. Chem. Phys. 1989, 90, 7306.
42. Tuckerman, M. E.; Yarne, D. A.; Samuelson, S. O.; Hughes, A. L.; Martyna, G. J. Comput. Phys. Commun. 2000, 128, 333.
43. Martyna, G. J.; Klein, M. L.; Tuckerman, M. E. J. Chem. Phys. 1992, 97, 2635.
44. Tuckerman, M. E.; Berne, B. J.; Martyna, G. J.; Klein, M. L. J. Chem. Phys. 1993, 99, 2796.
45. Romain, F.; Novak, A. J. Mol. Struct. 1991, 263, 69.
46. Resta, R. Rev. Mod. Phys. 1994, 66, 899.
47. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 12847, 56.
48. Resta, R. Phys. Rev. Lett. 1998, 80, 1800.
49. Iftimie, R.; Tuckerman, M. E. J. Chem. Phys. 2005, 122, 214508.
50. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
51. Bader, J. S.; Berne, B. J. J. Chem. Phys. 1994, 100, 8359.
52. Sharma, M.; Resta, R.; Car, R. Phys. Rev. Lett. 2005, 95, 187401.
53. Lee, H.-S.; Tuckerman, M. E. J. Chem. Phys. 2007, 126, 164501.
54. Resta, R. Phys. Rev. Lett. 1999, 82, 370.
55. Harris, F. J. IEEE 1978, 66, 51.
56. Preisinger, A.; Mereiter, K.; Bronowska, W. Mater. Sci. Forum 1994, 166-169, 511.
57. Chisholm, C. R. I.; Haile, S. M. Solid State Ionics 2000, 136-137, 229.
58. Jirak, Z.; Dlouha, M.; Vratislav, S.; Balagurov, A. M.; Beskrovnyi, A. I.; Gordelii, V. I.; Dart, I. D.; Shuvalov, L. A. Phys. Status Solidi A 1987, 100, K117.
59. Merinov, B. V.; Baranov. A. I.; Shuvalov, L. A.; Maksimov, B. A. Kristallografiya 1987, 32, 86.
60. Merinov, B. V. Crystallogr. Rep. 1997, 42, 906.
61. Kreuer, K.-D. Chem. Mater. 1996, 8, 610.
62. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
63. Komatsuzaki, T.; Ohmine, I. Chem. Phys. 1994, 180, 239.
64. Robinson, R. A.; Stokes, R. H. Electrolyte Solutions; Academic Press: New York, 1955.
65. Otomo, J.; Minagawa, N.; Wen, C.-J.; Eguchi, K.; Takahashi, H. Solid State Ionics 2003, 156, 357.
66. Chandra, A.; Tuckerman, M. E.; Marx, D. Phys. Rev. Lett. 2007, 99, 145901.
67. Stillinger, F. H. Adv. Chem. Phys. 1975, 31, 1.
68. Rapaport, D. C. Mol. Phys. 1983, 50, 1151.
69. Luzar, A.; Chandler, D. Nature 1969 379, 55.
70. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928.
71. Luzar, A. J. Chem. Phys. 2000, 113, 10663.
72. Morrone, J. A.; Haslinger, K. E.; Tuckerman, M. E. J. Phys. Chem. B 2006, 110, 3712.
73. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Paninello, M. J. Chem. Phys. 1995, 103, 150.
74. Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Phys. Chem. 1995, 99, 5749.
75. Agmon, N. Chem. Phys. Lett. 1995, 244, 456.
76. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999. 397, 601.
77. Wood, B. C.; Marzari, N. Phys. Rev. B 2007, 76, 134301.
78. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.