Skip to main content

Molecular-Level Modeling of Anode and Cathode Electrocatalysis for PEM Fuel Cells

  • Chapter

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

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

Buying options

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

Learn about institutional subscriptions

References

  1. R.A. van Santen, M. Neurock, Catal. Rev. Sci. Eng. 37 357 (1995).

    Google Scholar 

  2. B. Hammer, J.K. Nørksov, Adv. Catal. 45 71 (2001)

    Article  Google Scholar 

  3. J. Greeley, J.K. Nørksov, M. Mavrikakis, Annu. Rev. Phys. Chem. 53 319 (2002)

    Article  Google Scholar 

  4. M.T.M. Koper, R.A. van Santen, M. Neurock, in Catalysis and Electrocatalysis at Nanoparticle Surfaces, E.R. Savinova, C.G. Vayenas, A. Wieckowski, eds., Marcel Dekker, New York, p.1 (2003)

    Google Scholar 

  5. F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons, Chicester, (1999)

    Google Scholar 

  6. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864

    Article  MathSciNet  Google Scholar 

  7. M.T.M. Koper, in Modern Aspects of Electrochemistry, Eds. C.G. Vayenas, B.E. Conway, R.E. White, Kluwer Academic/Plenum Press, New York, Vol. 36, p. 51 (2003)

    Google Scholar 

  8. R. Carr, M. Parrinello, Phys. Rev. Lett. 55 2471 (1985)

    Article  Google Scholar 

  9. M.P. Allen, D.J. Tildesley, Computer simulation of liquids, Clarendon, Oxford, (1987)

    Google Scholar 

  10. D. Frenkel, B. Smit, Understanding Molecular Simulation, Academic Press, London, (2002)

    Google Scholar 

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

    Article  Google Scholar 

  12. G. Blyholder, J. Phys. Chem. 68 2772 (1964)

    Article  Google Scholar 

  13. B. Hammer, Y. Morikawa, J.K. Nørskov, Phys. Rev. Lett. 76 2141 (1996)

    Article  Google Scholar 

  14. B. Hammer, J.K. Nørskov, Surf. Sci. 343 211 (1995)

    Article  Google Scholar 

  15. A. Ruban, B. Hammer, P. Stoltze, H.L. Skiver, J.K. Nørskov, J. Mol. Catal. A 115 421 (1997)

    Article  Google Scholar 

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

    Article  Google Scholar 

  17. M.J. Weaver, S. Zou, C. Tang, J. Chem. Phys. 111 368 (1999)

    Article  Google Scholar 

  18. M.J. Weaver, Surf. Sci. 437 215 (1999)

    Article  Google Scholar 

  19. P.S. Bagus, C.J. Nelin, K. Hermann, M.R. Philpott, Phys. Rev. Lett. 36 8169 (1987)

    Google Scholar 

  20. P.S. Bagus, G. Pacchioni, Electrochim. Acta 36 1669 (1991)

    Article  Google Scholar 

  21. F. Illas, S. Zurita, J. Rubio, A.M. Márquez, Phys. Rev. B 52 12372 (1995)

    Article  Google Scholar 

  22. T. Ziegler, A. Rauk, Theor. Chim. Acta 46 1 (1977)

    Google Scholar 

  23. S.A. Wasileski, M.J. Weaver, Faraday Disc. 121 285 (2002)

    Article  Google Scholar 

  24. Q. Ge, S. Desai, M. Neurock, K. Kourtakis, J. Phys. Chem. B 105 9533 (2001)

    Article  Google Scholar 

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

    Article  Google Scholar 

  26. F. Buatier de Mongeot, M. Scherer, B. Gleich, E. Kopatzki, R.J. Behm, Surf. Sci. 411 249 (1998)

    Article  Google Scholar 

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

    Article  Google Scholar 

  28. F. Illas, F. Mele, D. Curulla, A. Clotet, Electrochim. Acta 44 1213 (1998)

    Article  Google Scholar 

  29. D. Curulla, A. Clotet, J.M. Ricart, F. Illas, Electrochim. Acta 45 639 (1999)

    Article  Google Scholar 

  30. D. Curulla, A. Clotet, J.M. Ricart, F. Illas, J. Phys. Chem. B 103 5246 (1999)

    Article  Google Scholar 

  31. M.J. Weaver, Appl. Surf. Sci. 67 147 (1993)

    Article  Google Scholar 

  32. S.A. Wasileski, M.T.M. Koper, M.J. Weaver, J. Phys. Chem. B 105 3518 (2001)

    Article  Google Scholar 

  33. P. Gao, M.J. Weaver, J. Phys. Chem. 90 4057 (1986)

    Article  Google Scholar 

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

    Article  Google Scholar 

  35. B.D. Dunietz, N.M. Markovic, P.N. Ross, M. Head-Gordon, J. Phys. Chem. B 108 9888 (2004)

    Article  Google Scholar 

  36. M. Watanabe, S. Motoo, J. Electroanal. Chem. 60 259 (1975)

    Article  Google Scholar 

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

    Article  Google Scholar 

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

    Article  Google Scholar 

  39. H. Massong, H.S. Wang, G. Samjeske, H. Baltruschat, Electrochim. Acta 46 701 (2000)

    Article  Google Scholar 

  40. G.-Q. Lu, P. Waszczuk, A. Wieckowski, J. Electroanal. Chem. 532 49 (2002)

    Article  Google Scholar 

  41. M.T.M. Koper, R.A. van Santen, J. Electroanal. Chem. 472 126 (1999)

    Article  Google Scholar 

  42. A. Michaelides, P. Hu, J. Chem. Phys. 114 513 (2001)

    Article  Google Scholar 

  43. P. Vassilev, M.T.M. Koper, R.A. van Santen, Chem. Phys. Lett. 359 337 (2002)

    Article  Google Scholar 

  44. M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, J. Chem. Phys. 103 150 (1995)

    Article  Google Scholar 

  45. S.K. Desai, M. Neurock, K. Kourtakis, J. Phys. Chem. B 106 2559 (2002)

    Article  Google Scholar 

  46. J. Greeley, M. Mavrikakis, J. Am. Chem. Soc. 124 7193 (2002)

    Article  Google Scholar 

  47. J. Greeley, M. Mavrikakis, J. Am. Chem. Soc. 126 3910 (2004)

    Article  Google Scholar 

  48. M. Neurock, S.A. Wasileski, D. Mei, Chem. Eng. Sci. 59 4703 (2004)

    Article  Google Scholar 

  49. D. Cao, G.-Q. Lu, A. Wieckowski, S.A. Wasileski, M. Neurock, J. Phys. Chem. B 109 11622 (2005)

    Article  Google Scholar 

  50. Y. Okamoto, O. Sugino, Y. Mochizuki, T. Ikeshoji, Y. Morikawa, Chem. Phys. Lett. 377 236 (2003)

    Article  Google Scholar 

  51. C. Hartnig, E. Spohr, Chem. Phys. 319, 185 (2005)

    Google Scholar 

  52. K. Kinoshita, Electrochemical Oxygen Technology, Wiley, New York, (1992)

    Google Scholar 

  53. R.R. Adzic, in Electrocatalysis, Eds. J. Lipkowski,. P.N. Ross, Wiley, New York, p. 197 (1998)

    Google Scholar 

  54. C. Hartnig, M.T.M. Koper, J. Electroanal. Chem. 531 165 (2002)

    Google Scholar 

  55. C. Hartnig, M.T.M. Koper, J. Chem. Phys. 115 8540 (2001)

    Article  Google Scholar 

  56. A. Panchenko, M.T.M. Koper, T.E. Shubina, S.J. Mitchell, E. Roduner, J. Electrochem. Soc. 151 A2016 (2004)

    Article  Google Scholar 

  57. P. Vassilev, M.T.M. Koper, J. Phys. Chem. C 111 2607 (2007)

    Google Scholar 

  58. A.C. Luntz, J. Grimblot, D.E. Fowler, Phys. Rev. B 39 12903 (1989)

    Article  Google Scholar 

  59. A. Eichler, J. Hafner, Phys. Rev. Lett. 79 4481 (1997)

    Article  Google Scholar 

  60. N.M. Markovic, T.J. Schmidt, V. Stamenkovic, P.N. Ross, Fuel Cells 1 105 (2001)

    Article  Google Scholar 

  61. J.K. Norksov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Blygaard, H. Jonsson, J. Phys. Chem. B 108 17886 (2004)

    Article  Google Scholar 

Download references

Acknowledgments

The work described in this chapter was done while I was at Eindhoven University of Technology. I would like to thank all my colleagues and co-authors who contributed to this work. Financial support from the Royal Netherlands Academy of Arts and Sciences (KNAW), the Netherlands Foundation for Scientific Research (NWO), and the Energy Research Centre of the Netherlands (ECN) and the European Union is also gratefully acknowledged.

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

Koper, M.T. (2009). Molecular-Level Modeling of Anode and Cathode Electrocatalysis for PEM Fuel Cells. 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_18

Download citation

Publish with us

Policies and ethics