Water structures at metal electrodes studied by ab initio molecular dynamics simulations

Journal of the Electrochemical Society

Volumn 161, Issue 8, 2014, Pages

  Groß, Axel ^a,b   Gossenberger, Florian ^a   Lin, Xiaohang ^a   Naderian, Maryam ^a   Sakong, Sung ^a   Roman, Tanglaw ^a  

^a UNIVERSITY OF ULM   (Germany)

^b HELMHOLTZ INSTITUTE ULM HIU   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRODES; ELECTRONIC STRUCTURE; LIQUIDS; METALS; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; METAL ELECTRODES; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURE OF WATERS; THERMAL AVERAGES; WATER-WATER INTERACTIONS;

CALCULATIONS;

EID: 84904806960     PISSN: 00134651     EISSN: 19457111     Source Type: Journal    
DOI: 10.1149/2.003408jes     Document Type: Article

References (62)

1. W. Schmickler, Chem. Rev., 96, 3177 (1996).
2. R. Guidelli and W. Schmickler, Electrochim. Acta, 45, 2317 (2000).
3. P. A. Thiel and T. E. Madey, Surf. Sci. Rep., 7, 211 (1987).
4. M. A. Henderson, Surf. Sci. Rep., 46, 1 (2002).
5. A. Hodgson and S. Haq, Surf. Sci. Rep., 64, 381 (2009).
6. A. Klamt, J. Phys. Chem., 99, 2224 (1995).
7. J. I. Siepmann and M. Sprik, J. Chem. Phys., 102, 511 (1995).
8. P. S. Crozier, R. L. Rowley, and D. Henderson, J. Chem. Phys., 113, 9202 (2000).
9. R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science, 315, 1249 (2007).
10. A. Michaelides, Appl. Phys. A, 85, 415 (2006).
11. D. Marx and J. Hutter, Ab initio molecular dynamics: Theory and implementation, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst, volume 3 of NIC series, pages 329-477, John von Neumann-Institute for Computing, Jülich, 2000.
12. A. Groß and A. Dianat, Phys. Rev. Lett., 98, 206107 (2007).
13. P. Carloni, U. Rothlisberger, and M. Parrinello, Acc. Chem. Res., 35, 455 (2002).
14. D. Marx, ChemPhysChem, 7, 1848 (2006).
15. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985).
16. A. De Vita, I. Stich, M. J. Gillan, M. C. Payne, and L. J. Clarke, Phys. Rev. Lett., 71, 1276 (1993).
17. A. Groß, M. Bockstedte, and M. Scheffler, Phys. Rev. Lett., 79, 701 (1997).
18. L. C. Ciacchi and M. C. Payne, Phys. Rev. Lett., 92, 176104 (2004).
19. S. Izvekov, A. Mazzolo, K. Van Opdorp, and G. A. Voth, J. Chem. Phys., 114, 3284 (2001).
20. S. Izvekov and G. A. Voth, J. Chem. Phys., 115, 7196 (2001).
21. M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji, Phys. Chem. Chem. Phys., 10, 3609 (2008).
22. S. Schnur and A. Groß, New J. Phys., 11, 125003 (2009).
23. S. Schnur and A. Groß, Catal. Today, 165, 129 (2011).
24. A. Groß, Phys. Rev. Lett., 103, 246101 (2009).
25. A. Groß, J. Chem. Phys., 135, 174707 (2011).
26. G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11169 (1996).
27. P. E. Blöchl, Phys. Rev. B, 50, 17953 (1994).
28. G. Kresse and D. Joubert, Phys. Rev. B, 59, 1758 (1999).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
30. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B, 59, 7413 (1999).
31. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys., 132, 154104 (2010).
32. A. Roudgar and A. Groß, Chem. Phys. Lett., 409, 157 (2005).
33. A. Groß, Surf. Sci., 500, 347 (2002).
34. T. Roman and A. Groß, Catal. Today, 202, 183 (2013).
35. J. S. Filhol and M.-L. Bocquet, Chem. Phys. Lett., 438, 203 (2007).
36. J. M. Heras and L. Viscido, Appl. Surf. Sci., 4, 238 (1980).
37. E. Langenbach, A. Spitzer, and H. Lüth, Surf. Sci., 147, 179 (1984).
38. M. Kiskinova, G. Pirug, and H. Bonzel, Surf. Sci., 150, 319 (1985).
39. W. Hoffmann and C. Benndorf, Surf. Sc., 377-379, 681 (1997).
40. Y. Lilach, L. Romm, T. Livneh, andM. Asscher, J. Phys. Chem. B, 105, 2736 (2001).
41. T. J. Schmidt, P. N. Ross Jr., and N. M. Markovic, J. Electroanal. Chem., 524, 252 (2002).
42. N. M. Markovic and P. N. Ross Jr., Surf. Sci. Rep., 45, 117 (2002).
43. X. Lin and A. Groß, Surf. Sci., 606, 886 (2012).
44. H. Ibach, Surf. Sci., 604, 377 (2010).
45. O. M. Magnussen, Chem. Rev., 107, 679 (2002).
46. D. V. Tripkovic, D. Strmcnik, D. van der Vliet, V. Stamenkovic, and N. M. Markovic, Faraday Discuss., 140, 25 (2009).
47. P. Broekmann, M. Wilms, M. Kruft, C. Stuhlmann, and K. Wandelt, J. Electroanal. Chem., 467, 307 (1999).
48. B. Obliers, P. Broekmann, and K. Wandelt, J. Electroanal. Chem., 554-555, 183 (2003).
49. Y. Gründer, A. Drünkler, F. Golks, G. Wijts, J. Stettner, J. Zegenhagen, and O. M. Magnussen, Surf. Sci., 605, 1732 (2011).
50. F. Gossenberger, T. Roman, and A. Groß, Surf. Sci. (2014).
51. K. Tonigold and A. Groß, J. Comput. Chem., 33, 695 (2012).
52. A. Groß, Surf. Sci., 363, 1 (1996).
53. M. V. Fernandez-Serra and E. Artacho, J. Chem. Phys., 121, 11136 (2004).
54. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys., 122, 014515 (2005).
55. L.-M. Liu, M. Krack, and A. Michaelides, J. Chem. Phys., 130, 234702 (2009).
56. A. Møgelhøj, A. K. Kelkkanen, K. T. Wikfeldt, J. Schiøtz, J. J. Mortensen, L. G. M. Pettersson, B. I. Lundqvist, K. W. Jacobsen, A. Nilsson, and J. K. Nørskov, J. Phys. Chem. B, 115, 14149 (2011).
57. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput., 7, 3054 (2011).
58. I.-C. Lin, A. P. Seitsonen, I. Tavernelli, and U. Rothlisberger, J. Chem. Theory Comput., 8, 3902 (2012).
59. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B, 59, 7413 (1999).
60. M. Fishman, H. L. Zhuang, K. Mathew, W. Dirschka, and R. G. Hennig, Phys. Rev. B, 87, 245402 (2013);
61. K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig, subm. to J. Chem. Phys., http://arxiv.org/abs/1310.4242, 2013.
62. A. Roudgar and A. Groß, Surf. Sci., 597, 42 (2005).