Skip to main content

Multi-Scale Modeling of CO Oxidation on Pt-Based Electrocatalysts

  • Chapter
Device and Materials Modeling in PEM Fuel Cells

Part of the book series: Topics in Applied Physics ((TAP,volume 113))

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 189.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 249.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 249.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. B. C. H. Steele and A. Heinzel, Nature 414, 345 (2001).

    Article  Google Scholar 

  2. N. M. Markovic and P. N. Ross, Cat. Tech. 4, 110 (2000).

    Google Scholar 

  3. J. S. Wainright, J. T. Wang, D. Weng, R. F. Savinell, and M. H. Litt, J. Electrochem. Soc. 142, L121 (1995).

    Article  Google Scholar 

  4. R. F. Savinell, M. H. Litt, J. T. Wang and H. Yu, Electrochim. Acta 41, 193 (1996).

    Article  Google Scholar 

  5. E. Reddington, A. Sapienza, B. Gurau, R. Viswanathan, S. Sarangapani, E. S. Smotkin, and T. E. Mallouk, Nature 280, 1735 (1998).

    Google Scholar 

  6. N. M. Markovic, C. A. Lucas, A. Rhodes, V. Stamankovic, and P. N. Ross, Surf. Sci. 499, L149 (2002).

    Article  Google Scholar 

  7. I. M. Tidswell, N. M. Markovic, and P. N. Ross, Phys. Rev. Lett 71, 1601 (1993).

    Article  Google Scholar 

  8. B. M. Ocko, J. X. Wang, and T. Wandlowski, Phys. Rev. Lett 79, 1511 (1997).

    Article  Google Scholar 

  9. I. Villegas and M. J. Weaver, J. Chem. Phys. 101, 1648 (1994).

    Article  Google Scholar 

  10. I. Villegas, X. Gao, and M. J. Weaver, Electrochim. Acta 40, 1267 (1995).

    Article  Google Scholar 

  11. S. Baldelli, N. Markovic, P. N. Ross, Y. R. Shen, and G. A. Somorjai, J. Phys. Chem. B 103, 8920 (1999).

    Article  Google Scholar 

  12. S. Hoffer, S. Baldelli, K. Chou, P. N. Ross, and G. A. Somorjai, J. Phys. Chem. B 106, 6473 (2002).

    Article  Google Scholar 

  13. Y. Y. Tong, H. S. Kim, P. K. Babu, P. Waszczuk, A. Wieckowski, and E. Oldfield, J. Am. Chem. Soc. 124, 468 (2002).

    Article  Google Scholar 

  14. W. F. Lin, M. S. Zei, and G. Ertl, Chem. Phys. Lett. 312, 1 (1999).

    Article  Google Scholar 

  15. P. J. Feibelman, B. Hammer, J. K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001).

    Article  Google Scholar 

  16. A. B. Anderson and E. Grantscharova, J. Phys. Chem. 99, 9149 (1995).

    Article  Google Scholar 

  17. A. B. Anderson and N. M. Neshev, J. Elec. Chem. Soc. 149, E383 (2002).

    Article  Google Scholar 

  18. C. Saravanan, B. Dunietz, N. Markovic, M. Head-Gordon, and P. Ross, J. Electroanal. Chem. 554–555, 459 (2003).

    Google Scholar 

  19. M. T. M. Koper, T. E. Shubina, and R. A. van Santen, J. Phys. Chem. B 106, 686 (2002).

    Article  Google Scholar 

  20. M. T. M. Koper, R. A. van Santen, S. A. Wasileski, and M. J. Weaver, J. Chem. Phys. 113, 4392 (2000).

    Article  Google Scholar 

  21. E. Christofferson, P. Liu, A. Ruben, H. L. Skriver, and J. K. Norskov, J. Catal. 199, 123 (2001).

    Article  Google Scholar 

  22. A. Calhoun and G. A. Voth, J. Electroanal. Chem. 450, 253 (1998).

    Article  Google Scholar 

  23. J. W. Halley, A. Mazzolo, Y. Zhou, and D. Price, J. Electroanal. Chem. 450, 273 (1998).

    Article  Google Scholar 

  24. J. Hautman, J. W. Halley, and Y. J. Rhee, J. Chem. Phys. 91, 467 (1989).

    Article  Google Scholar 

  25. C. Saravanan, M. T. M. Koper, N. Markovic, M. Head-Gordon, and P. Ross, Phys. Chem. Chem. Phys. 4, 2660 (2002).

    Article  Google Scholar 

  26. M. T. M. Koper, A. P. J. Jansen, R. A. van Santen, J. J. Lukkien, and P. A. J. Hilbers, J. Chem. Phys. 109, 6051 (1998).

    Article  Google Scholar 

  27. A. V. Petukhov, W. Akemann, K. A. Friedrich, and U. Stimming, Surf. Sci. 404, 182 (1998).

    Article  Google Scholar 

  28. J. Zhang, Y. Sung, P. A. Rikvold, and A. Wieckowski, J. Chem. Phys. 94, 6887 (1996).

    Google Scholar 

  29. P. A. Rikvold, J. Zhang, Y.-E. Sung, and A. Wieckowski, J. Chem. Phys. 94, 6887 (1996).

    Google Scholar 

  30. L. Blum and D. A. Huckaby, J. Electroanal. Chem. 375, 69 (1994).

    Article  Google Scholar 

  31. D. G. Vlachos, AIChE J. 43, 3031 (1997).

    Article  Google Scholar 

  32. A. B. Anderson and E. Grantscharova, J. Phys. Chem. 99, 9144 (1995).

    Google Scholar 

  33. A. B. Anderson and T. V. Albu, J. Am. Chem. Soc. 121, 11855 (1999).

    Article  Google Scholar 

  34. P. Gilman, J. Phys. Chem. 68, 70 (1964).

    Article  Google Scholar 

  35. H. A. Gasteiger, N. Markovic, P. N. Ross, and E. J. Cairns, J. Phys. Chem. 98, 617 (1994).

    Article  Google Scholar 

  36. T. E. Shubina, C. Hartnig, and M. T. M. Koper, Phys. Chem. Chem. Phys. 6, 4215 (2004).

    Article  Google Scholar 

  37. D. L. Price and J. W. Halley, J. Chem. Phys. 102, 6603 (1995).

    Article  Google Scholar 

  38. A. B. Anderson and D. B. Kang, J. Am. Chem. Soc. 102, 5993 (1998).

    Google Scholar 

  39. X. Crespin, V. M. Geskin, C. Bureau, R. Lazzaroni, W. Schmickler, and J. L. Bredas, J. Chem. Phys. 115, 10493 (2001).

    Article  Google Scholar 

  40. H. Nakatsuji, J. Chem. Phys. 87, 4995 (1987).

    Article  Google Scholar 

  41. P. S. Bagus, C. J. Nelin, W. Muller, M. R. Philpott, and H. Seki, Phys. Rev. Lett. 58, 559 (1987).

    Article  Google Scholar 

  42. M. Head-Gordon and J. C. Tully, Chem. Phys. 175, 37 (1993).

    Article  Google Scholar 

  43. P. Liu, A. Logadottir, and J. K. Norskov, Electrochim. Acta 48, 3731 (2003).

    Article  Google Scholar 

  44. W. Schmickler, Interfacial Electrochemistry (Oxford University Press, New York, 1996).

    Google Scholar 

  45. A. J. Bard and L. R. Faulkner, Electrochemical Methods : Fundamentals and Applications (Wiley, New York, 1980).

    Google Scholar 

  46. A. Becke, J. Chem. Phys. 98, 1372 (1993).

    Article  Google Scholar 

  47. A. Becke, J. Chem. Phys. 98, 5648 (1993).

    Article  Google Scholar 

  48. W. R. Wadt and J. P. Hay, J. Chem. Phys. 82, 299 (1985).

    Article  Google Scholar 

  49. J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, et al., J. Comp. Chem. 21, 1532 (2000).

    Article  Google Scholar 

  50. N. M. Markovic and P. N. Ross, Surf. Sci. Rep. 45, 121 (2002).

    Article  Google Scholar 

  51. C. Saravanan, N. Markovic, M. Head-Gordon, and P. Ross, J. Chem. Phys. 114, 6404 (2001).

    Article  Google Scholar 

  52. M. T. M. Koper and J. J. Lukkien, J. Electroanal. Chem. 485, 161 (2000).

    Article  Google Scholar 

  53. D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, Oxford, 1987).

    Google Scholar 

  54. B. B. Smith and Halley, J. Chem. Phys. 101, 10915 (1994).

    Article  Google Scholar 

  55. M. T. M. Koper, J. J. Lukkien, A. P. J. Jansen, and R. A. van Santen, J. Phys. Chem. 103, 5522 (1999).

    Google Scholar 

  56. N. Markovic and P. N. Ross, J. Electroanal. Chem. 330, 499 (1992).

    Article  Google Scholar 

  57. W. Savich, S. G. Sun, J. Lipkowski, and A. Wieckowski, J. Electroanal. Chem. 388, 233 (1995).

    Article  Google Scholar 

  58. A. M. Funtikov, U. Stimming, and R. Vogel, J. Electroanal. Chem. 428, 147 (1997).

    Article  Google Scholar 

  59. C. A. Lucas, N. Markovic, and P. N. Ross, Phys. Rev. B 55, 7964 (1997).

    Article  Google Scholar 

  60. N. Li and J. Lipkowski, J. Electroanal. Chem. 491, 95 (2000).

    Article  Google Scholar 

  61. A. Kolics and A. Wieckowski, J. Phys. Chem. B 105, 2588 (2001).

    Article  Google Scholar 

  62. F. Kitamura, M. Takahashi, and M. Ito, Surf. Sci. 223, 497 (1989).

    Article  Google Scholar 

  63. M. J. Weaver, S.-C. Chang, L.-W. Leung, X.Jiang, M. Rubel, M. Szklarczyk, D. Zurawski, and A. Wieckoski, J. Electroanal. Chem. 327, 247 (1992).

    Article  Google Scholar 

  64. J. M. Feliu, J. M. Orts, A. Fernandez-Vega, A. Aldaz, and J. Clavilier, J. Electroanal. Chem. 296, 191 (1990).

    Article  Google Scholar 

  65. J. M. Orts, A. Fernandez-Vega, J. M. Feliu, A. Aldaz, and J. Clavilier, J. Electroanal. Chem. 327, 261 (1992).

    Article  Google Scholar 

  66. J. Clavilier, R. Albalat, R. Gomez, J. M. Orts, J. M. Feliu, and A. Aldaz, J. Electroanal. Chem. 330, 489 (1992).

    Article  Google Scholar 

  67. H. Kita, H. Narumi, S. Ye, and H. Naohara, J. Appl. Electrochem. 23, 589 (1993).

    Article  Google Scholar 

  68. N. Markovic, N. S. Marinkovic, and R. Adzic, J. Electroanal. Chem. 214, 309 (1988).

    Google Scholar 

  69. P. Faguy, N. Markovic, , R. Adzic, C. Fierro, and B. Yeager, J. Electroanal. Chem. 289, 245 (1990).

    Article  Google Scholar 

  70. N. Markovic, N. S. Marinkovic, and R. R. Adzic, J. Electroanal. Chem. 314, 289 (1991).

    Article  Google Scholar 

  71. J. Clavilier, J. Electroanal. Chem. 107, 211 (1980).

    Article  Google Scholar 

  72. D. A. Scherson and D. M. Kolb, J. Electroanal. Chem. 176, 353 (1984).

    Article  Google Scholar 

  73. E. Herrero, J. M. Feliu, and A. Wieckowski, Surf. Sci. 325, 131 (1995).

    Article  Google Scholar 

  74. J. J. Lukkien, J. P. L. Segers, P. A. J. Hilbers, R. J. Gelten, and A. P. J. Jansen, Phys. Rev. E 58, 2598 (1998).

    Article  Google Scholar 

  75. C. G. M. Hermse, A. P. van Bavel, M. T. M. Koper, J. J. Lukkien, R. A. van Santen, A. P. J. Jansen Surf. Sci. 572, 247 (2004).

    Google Scholar 

  76. B. E. Conway, Prog. Surf. Sci. 16, 1 (1984).

    Article  Google Scholar 

  77. M. T. M. Koper, J. Electroanal. Chem. 450, 189 (1998).

    Article  Google Scholar 

  78. S. Thomas, Y.-E. Sung, H. S. Kim, and A. Wieckowski, J. Phys. Chem. 100, 11726 (1996).

    Article  Google Scholar 

  79. H. Ogasawara, Y. Sawatari, I. Inukai, and M. Ito, J. Electroanal. Chem. 358, 337 (1993).

    Article  Google Scholar 

  80. A. M. Funtikov, U. Linke, U. Stimming, and R. Vogel, Surf. Sci. 324, L3243 (1995).

    Article  Google Scholar 

  81. K. Itaya, Prog. Surf. Sci. 58, 121 (1998).

    Article  Google Scholar 

  82. H. Angerstein-Kozlowska, B. E. Conway, A. Hamelin, and L. Stoicoviciu, J. Electroanal. Chem. 228, 429 (1987).

    Article  Google Scholar 

  83. Y.-E. Sung, S. Thomas, and A. Wieckowski, J. Phys. Chem. 99, 13513 (1995).

    Article  Google Scholar 

  84. K. Jaaf-Golze, D. M. Kolb, and D. A. Scherson, J. Electroanal. Chem. 200, 353 (1986).

    Article  Google Scholar 

  85. A. Bewick, M. Fleischmann, and H. R. Thirsk, Trans. Faraday. Soc. 58, 2200 (1962).

    Article  Google Scholar 

  86. M. Avrami, J. Chem. Phys. 7, 1103 (1939).

    Article  Google Scholar 

  87. M. Avrami, J. Chem. Phys. 8, 212 (1940).

    Article  Google Scholar 

  88. C. Saravanan, P. Sunthar, and E. Bosco, J. Electroanal. Chem. 375, 59 (1994).

    Article  Google Scholar 

  89. H. A. Gasteiger, N. Markovic, and P. N. Ross, J. Phys. Chem. 98, 617 (1994).

    Article  Google Scholar 

  90. For a theory of variable time step Monte Carlo algorithm for time dependent rate constants the reader is referred to Ref. 51

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2009 Springer Science+Business Media, LLC

About this chapter

Cite this chapter

Saravanan, C., Markovic, N.M., Head-Gordon, M., Ross, P.N. (2009). Multi-Scale Modeling of CO Oxidation on Pt-Based Electrocatalysts. In: Paddison, S.J., Promislow, K.S. (eds) Device and Materials Modeling in PEM Fuel Cells. Topics in Applied Physics, vol 113. Springer, New York, NY. https://doi.org/10.1007/978-0-387-78691-9_20

Download citation

Publish with us

Policies and ethics