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The European Physical Journal B

, Volume 63, Issue 4, pp 455–460 | Cite as

Interfacial properties of Ce0.75Zr0.25O2 supported noble metals (Pd, Pt) from first principles

  • Z. Lu
  • Z. Yang
Article

Abstract

First-principles electronic structure calculations of noble metals (NM=Pd, Pt)/Ce0.75Zr0.25O2 systems are presented. It is found that: the NM adatoms do not prefer to stay at the atop or the bridge sites of the cations (Ce and Zr), but prefer to be adsorbed at or around the anion sites. The most preferable adsorption sites for both the Pd and Pt adatoms are the O-bridge sites neighboring the Zr dopant. The Pt adatom show much stronger interaction with the Ce0.75Zr0.25O2(111) surface than does the Pd adatom. The interactions of the NM/Ce0.75Zr0.25O2(111) interfaces are stronger than those of the corresponding NM/ceria(111) interfaces. There are some metal induced gap states (MIGS) appeared in the gaps of the NM/Ce0.75Zr0.25O2(111) interfaces, which are important to catalytic properties of the NM/Ce0.75Zr0.25O2(111) catalysts.

PACS

68.47.Gh Oxide surfaces 73.20.At Surface states, band structure, electron density of states 71.15.Mb Density functional theory, local density approximation, gradient and other corrections 

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References

  1. 1.
    E. Aneggi, M. Boaro, C.D. Leitenburg, G. Dolcetti, A. Trovarelli, J. Alloys Comp. 408–412, 1096 (2006)CrossRefGoogle Scholar
  2. 2.
    J. Kašpar, P. Fornasiero, M. Graziani, Catal. Today 50, 285 (1999); R.J. Farrauto, R.M. Heck, Catal. Today 55, 179 (2000); R.J. Farrauto, R.M. Heck, Catal. Today 51, 351 (1999)CrossRefGoogle Scholar
  3. 3.
    M. Pijolat, M. Prin, M. Soustelle, O. Touret, P. Nortier, J. Chem. Soc., Faraday Trans 91, 3941 (1995); A. Trovarelli, F.L. Zamar, J. De Leitenburg, C. Dolcetti, G. Kiss, J.T.J. Catal. 169, 490 (1997); P. Fornasiero, G. Balducci, R. Di Monte, J. Kaspar, V. Sergo, G. Gubitosa, A. Ferrero, M. Graziani, J. Catal. 164, 173 (1996); P. Vidmar, P. Fornasiero, J. Kaspar, G. Gubitosa, M. Graziani, J. Catal. 171, 160 (1997)CrossRefGoogle Scholar
  4. 4.
    Z. Yang, T.K. Woo, K. Hermansson, J. Chem. Phys. 124, 224704 (2006)Google Scholar
  5. 5.
    D. Tibiletti, A.A. Fonseca, R. Burch, Y. Chen, J.M. Fisher, A. Goguet, C. Hardacre, P. Hu, D. Thompsett, J. Phys. Chem. B 109, 22553 (2005)CrossRefGoogle Scholar
  6. 6.
    C. Bozo, N. Guilhaume, J.-M. Herrmann, J. Catal. 203, 393 (2001); L.F. Chen, G. Gonzalez, J.A. Wang, L.E. Norena, A. Toledo, S. Castillo, M. Moran-Pineda, Appl. Surf. Sci. 243, 319 (2005); J.A. Wang, L.F. Chen, M.A. Valenzuela, A. Montoya, J. Salmones, P.D. Angel, Appl. Surf. Sci. 230, 34 (2004); R.R.W.Z.D.T.H.V. Rakesh Radhakrishnan, AIChE Journal 52, 1888 (2006); Q. Fu, H. Saltsburg, M. Flytzani-Stephanopoulos, Science 301, 935 (2003)CrossRefGoogle Scholar
  7. 7.
    M. Alfredsson, C.R.A. Catlow, Phys. Chem. Chem. Phys. 4, 6100 (2002)CrossRefGoogle Scholar
  8. 8.
    C. Jung, H. Tsuboi, M. Koyama, M. Kubo, E. Broclawik, A. Miyamoto, Catal. Today 111, 322 (2006)CrossRefGoogle Scholar
  9. 9.
    Z. Yang, Z. Lu, G. Luo, K. Hermansson, Phys. Lett. A 369, 132 (2007); Z. Yang, Z. Lu, G. Luo, Phys. Rev. B 76, 075421 (2007)CrossRefADSGoogle Scholar
  10. 10.
    Z. Yang, G. Luo, Z. Lu, K. Hermansson, J. Chem. Phys. 127, 074704 (2007)Google Scholar
  11. 11.
    D.A. Andersson, S.I. Simak, N.V. Skorodumova, I.A. Abrikosov, B. Johansson, Appl. Phys. Lett. 90, 031909 (2007)Google Scholar
  12. 12.
    J.A. Rodriguez, J.C. Hanson, J.Y. Kim, G. Liu, A. Iglesias-Juez, M. Fernandez-Garcia, J. Phys. Chem. B 107, 3535 (2003)CrossRefGoogle Scholar
  13. 13.
    Z. Yang, Z. Fu, Y. Wei, K. Hermansson, Chem. Phys. Lett. 450, 286 (2008)CrossRefADSGoogle Scholar
  14. 14.
    P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)Google Scholar
  15. 15.
    G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse, J. Furthmuller, Phys. Rev. B 54, 11169 (1996)CrossRefADSGoogle Scholar
  16. 16.
    V.I. Anisimov, J. Zaanen, O.K. Andersen, Phys. Rev. B 44, 943 (1991); S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998)CrossRefADSGoogle Scholar
  17. 17.
    S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, G. Balducci, Phys. Rev. B 71, 041102 (2005); M. Nolan, J.E. Fearon, G.W. Watson, Solid State Ionics 177, 3069 (2006); J.L.F. Da Silva, M.V. Ganduglia-Pirovano, J. Sauer, V. Bayer, G. Kresse, Phys. Rev. B 75, 045121 (2007); L. Christoph, C. Javier, M.N. Konstantin, I. Francesc, Phys. Rev. B 75, 035115 (2007)Google Scholar
  18. 18.
    M. Nolan, S.C. Parker, G.W. Watson, Surf. Sci. 595, 223 (2005); D.A. Andersson, S.I. Simak, B. Johansson, I.A. Abrikosov, N.V. Skorodumova, Phys. Rev. B 75, 035109 (2007)CrossRefADSGoogle Scholar
  19. 19.
    J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)CrossRefADSGoogle Scholar
  20. 20.
    H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)CrossRefADSMathSciNetGoogle Scholar
  21. 21.
    M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)CrossRefADSGoogle Scholar
  22. 22.
    Z. Yang, T.K. Woo, M. Baudin, K. Hermansson, J. Chem. Phys. 120, 7741 (2004)CrossRefADSGoogle Scholar
  23. 23.
    H.T. Chen, Y. Choi, M. Liu, M.C. Lin, J. Phys. Chem. C 111, 11117 (2007)CrossRefGoogle Scholar
  24. 24.
    Z. Yang, Y. Wei, Z. Fu, Z. Lu, K. Hermansson, Surf. Sci. 602, 1199 (2008)CrossRefADSGoogle Scholar
  25. 25.
    P.S. Lee, K.L. Pey, D. Mangelinck, J. Ding, L. Chan, Solid State Commun. 128, 325 (2003); R. Paniago, A. de Siervo, E.A. Soares, H.D. Pfannes, R. Landers, Surf. Sci. 560, 27 (2004); N.W. Ashcroft, N.D. Mermin, Solid State Physics (Sounders College, Philadelphia, 1974)CrossRefADSGoogle Scholar
  26. 26.
    S. Chrétien, H. Metiu, Catal. Lett. 107, 143 (2006); V. Shapovalova, H. Metiu, J. Catal. 245, 205 (2007)CrossRefGoogle Scholar
  27. 27.
    C. Jung, R. Ishimoto, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, C.A. Del Carpio, A. Miyamoto, Appl. Catal. A-Gen. 305, 102 (2006)CrossRefGoogle Scholar
  28. 28.
    G. Henkelman, A. Arnaldsson, H. Jonsson, Comput. Mater. Sci. 36, 254 (2006)CrossRefGoogle Scholar
  29. 29.
    C. Noguera, Physics and Chemistry at Oxide Surfaces (Cambridge University Press, Cambridge, UK, 1996)Google Scholar

Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.College of Physics and Information EngineeringHenan Normal UniversityXinxiangP.R. China

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