Simulating linear sweep voltammetry from first-principles: Application to electrochemical oxidation of water on Pt(111) and Pt 3Ni(111)

Journal of Physical Chemistry C

Volumn 116, Issue 7, 2012, Pages 4698-4704

  Viswanathan, Venkatasubramanian ^a   Hansen, Heine Anton ^a   Rossmeisl, Jan ^b   Jaramillo, Thomas Francisco ^a   Pitsch, Heinz ^a   Nørskov, Jens K ^a,c  

^a Stanford University   (United States)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROCHEMICAL SURFACES; EX SITU; EXPERIMENTAL METHODS; FIRST-PRINCIPLES; KINETIC AND THERMODYNAMIC PARAMETERS; LINEAR SWEEP VOLTAMMETRY; LINEAR SWEEP VOLTAMMOGRAMS; PT(111); SOLID-LIQUID INTERFACES; VOLTAMMETRIC;

CYCLIC VOLTAMMETRY; ELECTROCHEMICAL OXIDATION; MONTE CARLO METHODS;

PLATINUM;

EID: 84857408620     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp210802q     Document Type: Article

References (37)

1. Markovic, N.; Gasteiger, H.; Ross, P. N. J. Electrochem. Soc. 1997, 144, 1591-1597
2. Climent, V.; Gomez, R.; Orts, J. M.; Feliu, J. M. J. Phys. Chem. B 2006, 110, 11344-11351
3. Bard, A.; Faulkner, L. Electrochemical Methods: Fundamentals and Applications; Wiley: New York, 2000.
4. Compton, R.; Banks, C. Understanding Voltammetry; Imperial College Press: London, 2011.
5. Stephens, I. E. L.; Bondarenko, A. S.; Perez-Alonso, F. J.; Calle-Vallejo, F.; Bech, L.; Johansson, T. P.; Jepsen, A. K.; Frydendal, R.; Knudsen, B. P.; Rossmeisl, J.; Chorkendorff, I. J. Am. Chem. Soc. 2011, 133, 5485-5491
6. Rossmeisl, J.; Nørskov, J. K.; Taylor, C. D.; Janik, M. J.; Neurock, M. J. Phys. Chem. B 2006, 110, 21833-21839
7. Meng, S. Surf. Sci. 2005, 575, 300-306
8. Delle Site, L.; Ghiringhelli, L. M.; Andreussi, O.; Donadio, D.; Parrinello, M. J. Phys.: Condens. Matter 2007, 19, 1-7
9. Otani, M.; Hamada, I.; Sugino, O.; Morikawa, Y.; Okamoto, Y.; Ikeshoji, T. Phys. Chem. Chem. Phys. 2008, 10, 3609-3612
10. Karlberg, G. S.; Wahnstrom, G. J. Chem. Phys. 2005, 122, 194705
11. Karlberg, G. S.; Wahnstrom, G.; Clay, C.; Zimbitas, G.; Hodgson, A. J. Chem. Phys. 2006, 124, 204712
12. Karlberg, G. S.; Wahnstrom, G. Phys. Rev. Lett. 2004, 92, 136103
13. Thiel, P. A.; Madey, T. E. Surf. Sci. Rep. 1987, 7, 211-385
14. Michaelides, A.; Hu, P. J. Chem. Phys. 2001, 114, 513-519
15. Michaelides, A.; Alavi, A.; King, D. A. J. Am. Chem. Soc. 2003, 125, 2746-2755
16. Anderson, A. B.; Albu, T. V. Electrochem. Commun. 1999, 1, 203-206
17. Aryanpour, M.; Rai, V.; Pitsch, H. J. Electrochem. Soc. 2006, 153, E52-E57
18. Rai, V.; Aryanpour, M.; Pitsch, H. J. Phys. Chem. C 2008, 112, 9760-9768
19. Hammer, B.; Hansen, L.; Nørskov, J. Phys. Rev. B 1999, 59, 7413-7421
20. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jonsson, H. J. Phys. Chem. B 2004, 108, 17886-17892
21. Gillespie, D. T. J. Comput. Phys. 1976, 22, 403-434
22. Lukkien, J. J.; Segers, J. P. L.; Hilbers, P. A. J.; Gelten, R. J.; Jansen, A. P. J. Phys. Rev. E 1998, 58, 2598-2610
23. Reese, J. S.; Raimondeau, S.; Vlachos, D. G. J. Comput. Phys. 2001, 173, 302-321
24. Rai, V.; Pitsch, H.; Novikov, A. Phys. Rev. E 2006, 74, 046707
25. Viswanathan, V.; Wang, F.; Pitsch, H. Comput. Sci. Eng. 2012, 14 ((2)) 60-68.
26. Wang, J. X.; Markovic, N. M.; Adzic, R. R. J. Phys. Chem. B 2004, 108, 4127-4133
27. Stamenkovic, V. R.; Fowler, B.; Mun, B. S.; Wang, G. F.; Ross, P. N.; Lucas, C. A.; Markovic, N. M. Science 2007, 315, 493-497
28. Wakisaka, M.; Suzuki, H.; Mitsui, S.; Uchida, H.; Watanabe, M. Langmuir 2009, 25, 1897-1900
29. Koper, M. T. M.; Lukkien, J. J. J. Electroanal. Chem. 2000, 485, 161-165
30. Berna, A.; Climent, V.; Feliu, J. M. Electrochem. Commun. 2007, 9, 2789-2794
31. Bondarenko, A. S.; Stephens, I. E. L.; Hansen, H. A.; Pérez-Alonso, F. J.; Tripkovic, V.; Johansson, T. P.; Rossmeisl, J.; Nørskov, J. K.; Chorkendorff, I. Langmuir 2011, 27, 2058-2066
32. Sibert, E.; Faure, R.; Durand, R. J. Electroanal. Chem. 2001, 515, 71-81
33. Garcia-Araez, N.; Climent, V.; Herrero, E.; Feliu, J. M.; Lipkowski, J. Electrochim. Acta 2006, 51, 3787-3793
34. Wakisaka, M.; Asizawa, S.; Uchida, H.; Watanabe, M. Phys. Chem. Chem. Phys. 2010, 12, 4184-4190
35. Björling, A.; Herrero, E.; Feliu, J. M. J. Phys. Chem. C 2011, 115, 15509-15515
36. Rossmeisl, J.; Karlberg, G. S.; Jaramillo, T.; Nørskov, J. K. Faraday Discuss. 2008, 140, 337-346
37. Stamenkovic, V.; Mun, B. S.; Mayrhofer, K. J. J.; Ross, P. N.; Markovic, N. M.; Rossmeisl, J.; Greeley, J.; Norskov, J. K. Angew. Chem., Int. Ed. 2006, 45, 2897-2901