Skip to main content

Advertisement

Log in

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

  • Published:
The European Physical Journal B Aims and scope Submit manuscript

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.

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

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. E. Aneggi, M. Boaro, C.D. Leitenburg, G. Dolcetti, A. Trovarelli, J. Alloys Comp. 408–412, 1096 (2006)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  4. Z. Yang, T.K. Woo, K. Hermansson, J. Chem. Phys. 124, 224704 (2006)

    Google Scholar 

  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)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  7. M. Alfredsson, C.R.A. Catlow, Phys. Chem. Chem. Phys. 4, 6100 (2002)

    Article  Google Scholar 

  8. C. Jung, H. Tsuboi, M. Koyama, M. Kubo, E. Broclawik, A. Miyamoto, Catal. Today 111, 322 (2006)

    Article  Google Scholar 

  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)

    Article  ADS  Google Scholar 

  10. Z. Yang, G. Luo, Z. Lu, K. Hermansson, J. Chem. Phys. 127, 074704 (2007)

    Google Scholar 

  11. D.A. Andersson, S.I. Simak, N.V. Skorodumova, I.A. Abrikosov, B. Johansson, Appl. Phys. Lett. 90, 031909 (2007)

    Google Scholar 

  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)

    Article  Google Scholar 

  13. Z. Yang, Z. Fu, Y. Wei, K. Hermansson, Chem. Phys. Lett. 450, 286 (2008)

    Article  ADS  Google Scholar 

  14. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)

    Google Scholar 

  15. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993); G. Kresse, J. Furthmuller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  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)

    Article  ADS  Google Scholar 

  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. 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)

    Article  ADS  Google Scholar 

  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)

    Article  ADS  Google Scholar 

  20. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  21. M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)

    Article  ADS  Google Scholar 

  22. Z. Yang, T.K. Woo, M. Baudin, K. Hermansson, J. Chem. Phys. 120, 7741 (2004)

    Article  ADS  Google Scholar 

  23. H.T. Chen, Y. Choi, M. Liu, M.C. Lin, J. Phys. Chem. C 111, 11117 (2007)

    Article  Google Scholar 

  24. Z. Yang, Y. Wei, Z. Fu, Z. Lu, K. Hermansson, Surf. Sci. 602, 1199 (2008)

    Article  ADS  Google Scholar 

  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)

    Article  ADS  Google Scholar 

  26. S. Chrétien, H. Metiu, Catal. Lett. 107, 143 (2006); V. Shapovalova, H. Metiu, J. Catal. 245, 205 (2007)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  28. G. Henkelman, A. Arnaldsson, H. Jonsson, Comput. Mater. Sci. 36, 254 (2006)

    Article  Google Scholar 

  29. C. Noguera, Physics and Chemistry at Oxide Surfaces (Cambridge University Press, Cambridge, UK, 1996)

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Z. Yang.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Lu, Z., Yang, Z. Interfacial properties of Ce0.75Zr0.25O2 supported noble metals (Pd, Pt) from first principles. Eur. Phys. J. B 63, 455–460 (2008). https://doi.org/10.1140/epjb/e2008-00261-3

Download citation

  • Received:

  • Revised:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1140/epjb/e2008-00261-3

PACS

Navigation