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The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study

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Central European Journal of Chemistry

Abstract

The effect of alloying on the adsorption of atomic hydrogen was studied using density functional theory (DFT). In the study the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au alloys were considered by means of a cluster model. The structural and energetic properties of the H atom adsorbed on the Pd4Me (Me = Ag, Pt, Au) and Pt4Me (Me = Pd, Ag, Au) clusters were calculated and compared with the H-atom adsorption on monometallic clusters. The effect of alloying on the H-atom adsorption is evident for all the investigated bimetallic systems. However, it strongly depends on the second metal atom, Me, is placed in the surface layer or in the subsurface one. In general, the H atom adsorbed in a site containing the second metal exhibits different properties from those characteristic of its adsorption on Pd(100) and Pt(100). Hence, the modified interaction between atomic hydrogen and the alloyed surfaces may increase the selectivity of the catalytic hydrogenation reactions on such surfaces.

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References

  1. J.M. Thomas, W.J. Thomas, Principles and Practice of Heterogeneous Catalysis (VCH-Wiley, Weinheim, 1997)

    Google Scholar 

  2. G.C. Bond, Catalysis by Metals (Academic Press, London, 1962)

    Google Scholar 

  3. M.W. Roberts, C.S. McKee, Chemistry of the Metal-Gas Interface (Clarendon Press, Oxford, 1978)

    Google Scholar 

  4. J.H. Sinfelt, Bimetallic Catalysis: Discoveries, Concepts and Applications (Wiley, New York, 1982)

    Google Scholar 

  5. V. Ponec, G.C. Bond, Catalysis by Metals and Alloys (Elsevier, Amsterdam, 1995)

    Google Scholar 

  6. J.H. Sinfelt, Surf. Sci. 500, 923 (2002)

    Article  CAS  Google Scholar 

  7. L. Guczi, Catal. Today 101, 53 (2005)

    Article  CAS  Google Scholar 

  8. G.B. Sergeev, Nanochemistry (Elsevier B.V., Amsterdam, 2006)

    Google Scholar 

  9. O.M. Løvvik, R.A. Olsen, J. Chem. Phys. 118, 3268 (2003)

    Article  Google Scholar 

  10. S. González, K.M. Neyman, S. Shaikhutdinov, H.-J. Freund, F. Illas, J. Phys. Chem. C 111, 6852 (2007)

    Article  Google Scholar 

  11. P.A. Sheth, M. Neurock, C.M. Smith, J. Phys. Chem. B 109, 12449 (2005)

    Article  CAS  Google Scholar 

  12. D. Mei, E.W. Hansen, M. Neurock, J. Phys. Chem. B 107, 798 (2003)

    Article  CAS  Google Scholar 

  13. O.M. Løvvik, R.A. Olsen, Phys. Rev. B 58, 10890 (1998)

    Article  Google Scholar 

  14. W. Dong, V. Ledentu, P. Sautet, A. Eichler, J. Hafner, Surf. Sci. 411, 123 (1998)

    Article  CAS  Google Scholar 

  15. R.A. Olsen, G.J. Kroes. E.J. Baerends, J. Chem. Phys. 111, 11155 (1999)

    Article  CAS  Google Scholar 

  16. I. Efremenko, J. Mol. Catal. A: Chem. 173, 19 (2001)

    Article  CAS  Google Scholar 

  17. G.W. Watson, R.P.K. Wells, D.J. Willock, G.J. Hutchings, J. Phys. Chem. B 105, 4889 (2001)

    Article  CAS  Google Scholar 

  18. K. Nobuhara, H. Kasai, H. Nakanishi, A. Okiji, Surf. Sci. 507–510, 82 (2002)

    Article  Google Scholar 

  19. P. Légaré, Surf. Sci. 559, 169 (2004)

    Article  Google Scholar 

  20. Z. Zhang, M. Minca, C. Deisl, T. Loerting, A. Menzel, E. Bertel, R. Zucca, J. Redinger, Phys. Rev. B 70, 121401 (2004)

    Article  Google Scholar 

  21. K.P. Huber, G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979) Vol. 4

    Google Scholar 

  22. C. Malmberg, R. Scullman, P. Nylen, Ark. Fys. 39, 495 (1969)

    Google Scholar 

  23. P.A. Armentrout, J.L. Beauchamp, Acc. Chem. Res. 22, 315 (1989)

    Article  CAS  Google Scholar 

  24. K. Balasubramanian, P.Y. Feng, M.Z. Liao, J. Chem. Phys. 87, 3981 (1987)

    Article  CAS  Google Scholar 

  25. B. Kavig, R. Scullman, Phys. Scr. 9, 33 (1974)

    Article  Google Scholar 

  26. I. Shim, K.A. Gingerich, J. Chem. Phys. 80, 5107 (1984)

    Article  CAS  Google Scholar 

  27. J. Ho, M.L. Polak, K.M. Ervin, W.C. Lineberger, J. Chem. Phys. 99, 8542 (1993)

    Article  CAS  Google Scholar 

  28. V. Beutel, H.-G. Krämer, G.L. Bhale, M. Kuhn, K. Weyers, W. Demtröder, J. Chem. Phys. 98, 2699 (1993)

    Article  CAS  Google Scholar 

  29. M.D. Morse, Chem. Rev. 86, 1049 (1986)

    Article  CAS  Google Scholar 

  30. M.B. Airola, M.D. Morse, J. Chem. Phys. 116, 1313 (2002)

    Article  CAS  Google Scholar 

  31. S. Taylor, G.W. Lemire, Y.M. Hamrick, Z. Fu, M.D. Morse, J. Chem. Phys. 89, 5517 (1988)

    Article  CAS  Google Scholar 

  32. J.C. Fabbi, J.D. Langenberg, Q.D. Costello, M.D. Morse, L. Karlsson, J. Chem. Phys. 115, 7543 (2001)

    Article  CAS  Google Scholar 

  33. S. Taylor, E.M. Spain, M.D. Morse, J. Chem. Phys. 92, 2710 (1990)

    Article  CAS  Google Scholar 

  34. M. Ackerman, F.E. Stafford, J. Drowart, J. Chem. Phys. 33, 1784 (1960)

    Article  CAS  Google Scholar 

  35. M.J. Frisch et al., Gaussian 98, Revision A.6 (Gaussian Inc., Pittsburgh, PA, 1998)

    Google Scholar 

  36. F. Jensen, Introduction to Computational Chemistry, 2nd edition (John Wiley & Sons, Chichester, 2007)

    Google Scholar 

  37. W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd edition (Wiley-VCH, Weinheim, 2001)

    Book  Google Scholar 

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

    Article  CAS  Google Scholar 

  39. T.H. Dunning Jr, P.J. Hay, In: H.F. Schaefer (Ed.), Modern Theoretical Chemistry, Volume 3: Methods of Electronic Structure Theory (Plenum, New York, 1977) 1

    Google Scholar 

  40. S.F. Boys, F. Bernardi, Mol. Phys. 19, 553 (1970)

    Article  CAS  Google Scholar 

  41. C.N. Rao, K.K. Rao, Can. J. Phys. 42, 1336 (1964)

    CAS  Google Scholar 

  42. L.-G. Liu, W.A. Bassett, J. Appl. Phys. 44, 1475 (1973)

    Article  CAS  Google Scholar 

  43. Y. Waseda, K. Hirata, M. Ohtani, High Temp. High Pressures 7, 221 (1975)

    CAS  Google Scholar 

  44. A. Maeland, T.B. Flanagan, Can. J. Phys. 42, 2364 (1964)

    CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Theoretical and Structural Chemistry, University of Łódź, 91-403, Łódź, Poland

    Piotr Matczak & Stanisław Romanowski

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  1. Piotr Matczak
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  2. Stanisław Romanowski
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Correspondence to Piotr Matczak.

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Matczak, P., Romanowski, S. The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study. cent.eur.j.chem. 9, 474–480 (2011). https://doi.org/10.2478/s11532-011-0028-4

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