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Advances in Physical Chemistry
Volume 2011 (2011), Article ID 305634, 8 pages
http://dx.doi.org/10.1155/2011/305634
Research Article

Hydrogen Adsorption on Palladium and Platinum Overlayers: DFT Study

1Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11158 Belgrade, Serbia
2Serbian Academy of Sciences and Arts, Knez Mihajlova 35, 11185 Belgrade, Serbia

Received 15 February 2011; Accepted 13 May 2011

Academic Editor: Milan M. Jaksic

Copyright © 2011 Igor A. Pašti et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. N. M. Marković and P. N. Ross Jr., “Surface science studies of model fuel cell electrocatalysts,” Surface Science Reports, vol. 45, no. 4–6, pp. 117–229, 2002.
  2. N. M. Marković, B. N. Grgur, and P. N. Ross Jr., “Temperature-dependent hydrogen electrochemistry on platinum low-index single-crystal surfaces in acid solutions,” Journal of Physical Chemistry B, vol. 101, no. 27, pp. 5405–5413, 1997. View at Scopus
  3. N. M. Marković, S. T. Sarraf, H. A. Gasteiger, and P. N. Ross, “Hydrogen electrochemistry on platinum low-index single-crystal surfaces in alkaline solution,” Journal of the Chemical Society, vol. 92, no. 20, pp. 3719–3725, 1996. View at Scopus
  4. J. Barber, S. Morin, and B. E. Conway, “Specificity of the kinetics of H2 evolution to the structure of single-crystal Pt surfaces, and the relation between opd and upd H,” Journal of Electroanalytical Chemistry, vol. 446, no. 1-2, pp. 125–138, 1998. View at Scopus
  5. J. H. Barber and B. E. Conway, “Structural specificity of the kinetics of the hydrogen evolution reaction on the low-index surfaces of Pt single-crystal electrodes in 0.5 M dm−3 NaOH,” Journal of Electroanalytical Chemistry, vol. 461, no. 1-2, pp. 80–89, 1999. View at Scopus
  6. N. M. Marković, C. A. Lucas, V. Climent, V. Stamenković, and P. N. Ross, “Surface electrochemistry on an epitaxial palladium film on Pt(111): surface microstructure and hydrogen electrode kinetics,” Surface Science, vol. 465, no. 1-2, pp. 103–114, 2000. View at Publisher · View at Google Scholar · View at Scopus
  7. M. Baldauf and D. M. Kolb, “A hydrogen adsorption and absorption study with ultrathin Pd overlayers on Au(111) and Au(100),” Electrochimica Acta, vol. 38, no. 15, pp. 2145–2153, 1993. View at Scopus
  8. L. A. Kibler, “Dependence of electrocatalytic activity on film thickness for the hydrogen evolution reaction of Pd overlayers on Au(1 1 1),” Electrochimica Acta, vol. 53, no. 23, pp. 6824–6828, 2008. View at Publisher · View at Google Scholar · View at Scopus
  9. L. A. Kibler, A. M. El-Aziz, R. Hoyer, and D. M. Kolb, “Tuning reaction rates by lateral strain in a palladium monolayer,” Angewandte Chemie—International Edition, vol. 44, no. 14, pp. 2080–2084, 2005. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  10. J. Zhang, M. B. Vukmirovic, K. Sasaki, A. U. Nilekar, M. Mavrikakis, and R. R. Adzic, “Mixed-metal Pt monolayer electrocatalysts for enhanced oxygen reduction kinetics,” Journal of the American Chemical Society, vol. 127, no. 36, pp. 12480–12481, 2005. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  11. V. Stamenković, T. J. Schmidt, P. N. Ross, and N. M. Marković, “Surface composition effects in electrocatalysis: Kinetics of oxygen reduction on well-defined Pt3Ni and Pt3Co alloy surfaces,” Journal of Physical Chemistry B, vol. 106, no. 46, pp. 11970–11979, 2002. View at Publisher · View at Google Scholar · View at Scopus
  12. J. Greeley and M. Mavrikakis, “Alloy catalysts designed from first principles,” Nature Materials, vol. 3, no. 11, pp. 810–815, 2004. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  13. A. Roudgar and A. Groß, “Local reactivity of thin Pd overlayers on Au single crystals,” Journal of Electroanalytical Chemistry, vol. 548, pp. 121–130, 2003. View at Publisher · View at Google Scholar · View at Scopus
  14. A. Roudgar and A. Groß, “Local reactivity of metal overlayers: density functional theory calculations of Pd on Au,” Physical Review B, vol. 67, no. 3, Article ID 033409, 4 pages, 2003. View at Publisher · View at Google Scholar
  15. J. Meier, K. A. Friedrich, and U. Stimming, “Novel method for the investigation of single nanoparticle reactivity,” Faraday Discussions, vol. 121, pp. 365–372, 2002. View at Scopus
  16. E. Santos, P. Quaino, P. F. Hindelang, and W. Schmickler, “Hydrogen evolution on a pseudomorphic Cu-layer on Ni(1 1 1)—a theoretical study,” Journal of Electroanalytical Chemistry, vol. 649, no. 1-2, pp. 149–152. View at Publisher · View at Google Scholar
  17. E. Santos, P. Quaino, and W. Schmickler, “On the electrocatalysis of nanostructures: monolayers of a foreign atom (Pd) on different substrates M(1 1 1),” Electrochimica Acta, vol. 55, no. 14, pp. 4346–4352, 2010. View at Publisher · View at Google Scholar · View at Scopus
  18. B. E. Conway and G. Jerkiewicz, “Relation of energies and coverages of underpotential and overpotential deposited H at Pt and other metals to the “volcano curve” for cathodic H2 evolution kinetics,” Electrochimica Acta, vol. 45, no. 25-26, pp. 4075–4083, 2000. View at Publisher · View at Google Scholar · View at Scopus
  19. P. Giannozzi, S. Baroni, N. Bonini et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics Condensed Matter, vol. 21, no. 39, Article ID 395502, 2009. View at Publisher · View at Google Scholar · View at PubMed
  20. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Physical Review Letters, vol. 77, no. 18, pp. 3865–3868, 1996. View at Scopus
  21. H. J. Monkhorst and J. D. Pack, “Special points for Brillouin-zone integrations,” Physical Review B, vol. 13, no. 12, pp. 5188–5192, 1976. View at Publisher · View at Google Scholar · View at Scopus
  22. W. Humphrey, A. Dalke, and K. Schulten, “VMD: visual molecular dynamics,” Journal of Molecular Graphics, vol. 14, no. 1, pp. 33–38, 1996. View at Publisher · View at Google Scholar · View at Scopus
  23. M. T. M. Koper, “Ab initio quantum-chemical calculations in electrochemistry,” in Modern Aspects of Electrochemistry, Number 36, C. G. Vayenas, B. E. Conway, and R. E. White, Eds., chapter 2, Kluwer Academic/Plenum Publishers, New York, NY, USA, 2003.
  24. A. Ruban, B. Hammer, P. Stoltze, H. L. Skriver, and J. K. Nørskov, “Surface electronic structure and reactivity of transition and noble metals,” Journal of Molecular Catalysis A, vol. 115, no. 3, pp. 421–429, 1997. View at Publisher · View at Google Scholar · View at Scopus
  25. J. R. Kitchin, J. K. Nørskov, M. A. Barteau, and J. G. Chen, “Role of strain and ligand effects in the modification of the electronic and chemical Properties of bimetallic surfaces,” Physical Review Letters, vol. 93, no. 15, pp. 156801–4, 2004. View at Publisher · View at Google Scholar · View at Scopus
  26. M. Mavrikakis, B. Hammer, and J. K. Nørskov, “Effect of strain on the reactivity of metal surfaces,” Physical Review Letters, vol. 81, no. 13, pp. 2819–2822, 1998. View at Scopus
  27. B. Hammer and J. K. Nørskov, “Electronic factors determining the reactivity of metal surfaces,” Surface Science, vol. 343, no. 3, pp. 211–220, 1995. View at Scopus
  28. Y. Ma and P. B. Balbuena, “Pt surface segregation in bimetallic Pt3M alloys: a density functional theory study,” Surface Science, vol. 602, no. 1, pp. 107–113, 2008. View at Publisher · View at Google Scholar · View at Scopus
  29. R. Parsons, “The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen,” Transactions of the Faraday Society, vol. 54, pp. 1053–1063, 1958. View at Scopus
  30. S. Trasatti, “The work function in electrochemistry,” Advances in Electrochemical Science and Engineering, vol. 10, pp. 213–321, 1977. View at Scopus
  31. S. Trasatti, in Handbook of Fuel Cells—Fundamentals, Technology and Applications, W. Vielstich, A. Lamm, and H. A. Gasteiger, Eds., vol. 2, p. 88, John Wiley & Sons, Chichester, NY, USA, 2003.
  32. O. R. Inderwildi, S. J. Jenkins, and D. A. King, “When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver-rhodium bimetallic surfaces,” Surface Science, vol. 601, no. 17, pp. L103–L108, 2007. View at Publisher · View at Google Scholar · View at Scopus
  33. A. Michaelides, “The unhappy marriage of transition and noble metal atoms: a new way to enhance catalytic activity? (A perspective on: “when adding an unreactive metal enhances catalytic activity: NOx decomposition over silver-rhodium bimetallic surfaces” by O.R. Inderwildi, S.J. Jenkins, D.A. King),” Surface Science, vol. 601, no. 17, pp. 3529–3531, 2007. View at Publisher · View at Google Scholar · View at Scopus
  34. A. U. Nilekar, J. Greeley, and M. Mavrikakis, “A simple rule of thumb for diffusion on transition-metal surfaces,” Angewandte Chemie—International Edition, vol. 45, no. 42, pp. 7046–7049, 2006. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  35. D. C. Ford, Y. Xu, and M. Mavrikakis, “Atomic and molecular adsorption on Pt(1 1 1),” Surface Science, vol. 587, no. 3, pp. 159–174, 2005. View at Publisher · View at Google Scholar · View at Scopus
  36. E. G. Seebauer and L. D. Schmidt, “Surface diffusion of hydrogen on Pt(111): laser-induced thermal desorption studies,” Chemical Physics Letters, vol. 123, no. 1-2, pp. 129–133, 1986. View at Scopus
  37. B. E. Conway, H. Angerstein-Kozlowska, and W. B. A. Sharp, “Temperature and pressure effects on surface processes at noble metal electrodes. Part 1—entropy of chemisorption of H at Pt surfaces,” Journal of the Chemical Society, Faraday Transactions 1, vol. 74, pp. 1373–1389, 1978. View at Publisher · View at Google Scholar · View at Scopus
  38. W. Schmickler and S. Trasatti, “Comment on “trends in the exchange current for hydrogen evolution” [J. Electrochem. Soc., 152, J23 (2005)],” Journal of the Electrochemical Society, vol. 153, no. 12, Article ID 053612JES, pp. L31–L32, 2006. View at Publisher · View at Google Scholar · View at Scopus
  39. V. R. Stamenkovic, B. S. Mun, M. Arenz et al., “Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces,” Nature Materials, vol. 6, no. 3, pp. 241–247, 2007. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus