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Interaction of water with stepped Co(0001): how is it different from flat Co(0001)?

  • Jing-Jie Ma
  • Li-Fang Wang
  • Shu-Hong Ma
  • Jie Yang
Regular Article
  • 17 Downloads

Abstract

The adsorption and dissociation of water monomer and dimer on stepped Co(0001) surface were studied by means of first-principles calculations. Present results indicate that the adsorption strength of water is greatly enhanced by the presence of step, while the activity of water monomer dissociation does not exhibit a noticeable improvement. Nevertheless, water dimer partial dissociation on stepped Co(0001) is more active than on flat Co(0001), and the promotion of oxygen atom on O–H bond cleavage of H2O is more prominent on stepped surface than on flat Co(0001). The findings reveal the importance of low coordinated surface atoms on metallic catalysts and the vital role of surface rippling on water dissociation. Together with previous reports, the activity of water dissociation on cobalt-based catalytic surfaces depends dominantly on O-containing species like oxygen atom, H2O or hydroxyl.

Keywords

Solid State and Materials 

Supplementary material

References

  1. 1.
    J.L.C. Fajín, M.N.D.S. Cordeiro, J.R.B. Gomes, J. Mol. Struc.: Theochem. 946, 51 (2010) CrossRefGoogle Scholar
  2. 2.
    R. Liu, Comp. Theory. Chem. 1019, 141 (2013) CrossRefGoogle Scholar
  3. 3.
    Z. Jiang, M.M. Li, T. Yan, T. Fang, Appl. Surf. Sci. 315, 16 (2014) ADSCrossRefGoogle Scholar
  4. 4.
    Y.Q. Wang, L.F. Yan, G.C. Wang, Phys. Chem. Chem. Phys. 17, 8231 (2015) CrossRefGoogle Scholar
  5. 5.
    Q.L. Tang, Z.X. Chen, Surf. Sci. 601, 954 (2007) ADSCrossRefGoogle Scholar
  6. 6.
    W.J. Wang, G.P. Wang, Appl. Surf. Sci. 351, 846 (2015) CrossRefGoogle Scholar
  7. 7.
    A. Baghbanpourasl, K. Hingerl, S. Wippermann, W.G. Schmidt, Surf. Sci. 612, 82 (2013) Google Scholar
  8. 8.
    J.B. Li, S.L. Zhu, Y. Li, F.H. Wang, Phys. Rev. B 76, 235433 (2007) ADSCrossRefGoogle Scholar
  9. 9.
    Y.L. Cao, Z.X. Chen, Surf. Sci. 600, 4572 (2006) ADSCrossRefGoogle Scholar
  10. 10.
    Z. Jiang, L. Li, M.M. Li, R.S. Li, T. Fang, Appl. Surf. Sci. 301, 468 (2014) ADSCrossRefGoogle Scholar
  11. 11.
    A. Picolin, C. Busse, A. Redinger, M. Morgenstern, T. Michely, J. Phys. Chem. C 113, 691 (2009) CrossRefGoogle Scholar
  12. 12.
    J.L.C. Fajin, M.N.D.S. Cordeiro, J.R.B. Gomes, J. Phys. Chem. A 118, 5832 (2014) CrossRefGoogle Scholar
  13. 13.
    M.J.T.C.v.d. Niet, O.T. Berg, L.B.F. Juurlink, M.T.M. Koper, J. Phys. Chem. C 114, 18953 (2010) CrossRefGoogle Scholar
  14. 14.
    V.A. Ranea, E.E. Mola, Surf. Sci. 627, 42 (2014) ADSCrossRefGoogle Scholar
  15. 15.
    D. Donadio, L.M. Ghiringhelli, L.D. Site, J. Am. Chem. Soc. 134, 19217 (2012) CrossRefGoogle Scholar
  16. 16.
    P.W.v. Grootel, E.J.M. Hensen, R.A.v. Santen, Surf. Sci. 603, 3275 (2009) ADSCrossRefGoogle Scholar
  17. 17.
    R.R.Q. Freitas, R. Rivelino, F.d.B. Mota, C.M.C.d. Castilho, J. Phys. Chem. C 116, 20306 (2012) CrossRefGoogle Scholar
  18. 18.
    W.J. Wang, G.P. Wang, M.H. Shao, Catalysts 6, 29 (2016) CrossRefGoogle Scholar
  19. 19.
    T. Ossowski, J.L.F.D. Silva, A. Kiejna, Surf. Sci. 668, 144 (2018) ADSCrossRefGoogle Scholar
  20. 20.
    J. Yang, J.J. Ma, S.H. Ma, X.Q. Dai, Chem. Phys. Lett. 681, 29 (2017) ADSCrossRefGoogle Scholar
  21. 21.
    F.F. Ma, S.H. Ma, Z.Y. Jiao, X.Q. Dai, Appl. Surf. Sci. 384, 10 (2016) ADSCrossRefGoogle Scholar
  22. 22.
    L. Xu, L.S. Xu, Y.S. Ma, Y.L. Zhang, B.H. Chen, Z.F. Wu, Z.Q. Jiang, W.X. Huang, J. Phys. Chem. C 114, 17023 (2010) Google Scholar
  23. 23.
    A. Mohsenzadeh, K. Bolton, T. Richards, Surf. Sci. 627, 1 (2014) ADSCrossRefGoogle Scholar
  24. 24.
    H. Seenivasan, A.K. Tiwari, J. Chem. Phys. 140, 174704 (2014) ADSCrossRefGoogle Scholar
  25. 25.
    M.E. Gallagher, S. Haq, A. Omer, A. Hodgson, Surf. Sci. 601, 268 (2007) ADSCrossRefGoogle Scholar
  26. 26.
    Q. Peng, Z.Y. Wang, B. Sa, B. Wu, Z.M. Sun, ACS Appl. Mater. Inter. 8, 13449 (2016) CrossRefGoogle Scholar
  27. 27.
    H. Seenivasan, A.K. Tiwari, J. Chem. Phys. 139, 174707 (2013) ADSCrossRefGoogle Scholar
  28. 28.
    J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, J.R.B. Gomes, J. Catal. 268, 131 (2009) CrossRefGoogle Scholar
  29. 29.
    A.K. Dalai, B.H. Davis, Appl. Catal. A-Gen. 348, 1 (2008) CrossRefGoogle Scholar
  30. 30.
    A.T. Najafabadi, A.A. Khodadadia, M.J. Parniana, Y. Mortazavi, Appl. Catal. A-Gen. 511, 31 (2016) CrossRefGoogle Scholar
  31. 31.
    T.O. Eschemann, W.S. Lamme, R.L. Manchester, T.E. Parmentier, A. Cognigni, M. Rønning, K.P.d. Jong, J. Catal. 328, 130 (2015) CrossRefGoogle Scholar
  32. 32.
    S. Storsater, O. Borg, E. Blekkan, A. Holmen, J. Catal. 231, 405 (2005) CrossRefGoogle Scholar
  33. 33.
    C.J. Bertole, C.A. Mims, G. Kiss, J. Catal. 210, 84 (2002) CrossRefGoogle Scholar
  34. 34.
    G. Jacobs, P.M. Patterson, Y.Q. Zhang, T. Das, J.L. Li, B.H. Davis, Appl. Catal. A-Gen. 233, 215 (2002) CrossRefGoogle Scholar
  35. 35.
    G. Jacobs, P.M. Patterson, T.K. Das, M.S. Luo, B.H. Davis, Appl. Catal. A-Gen. 270, 65 (2004) CrossRefGoogle Scholar
  36. 36.
    G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999) ADSCrossRefGoogle Scholar
  37. 37.
    J.P. Perdew, K. Burke, M. Enzerhof, Phys. Rev. Lett. 77, 3865 (1996) ADSCrossRefGoogle Scholar
  38. 38.
    G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996) ADSCrossRefGoogle Scholar
  39. 39.
    R. Peköz, S. Worner, L.M. Ghiringhelli, D. Donadio, J. Phys. Chem. C 118, 29990 (2014) CrossRefGoogle Scholar
  40. 40.
    H.J. Monkhorst , J.D. Pack, Phys. Rev. B 13, 5188 (1976) ADSMathSciNetCrossRefGoogle Scholar
  41. 41.
    G. Henkelman, B.P. Uberuaga, H. Jónsson, J. Chem. Phys. 113, 9901 (2000) ADSCrossRefGoogle Scholar
  42. 42.
    J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, J.R.B. Gomes, J. Catal. 276, 92 (2010) CrossRefGoogle Scholar
  43. 43.
    M.A.v. Spronsen, K.J. Weststrate, A.d. Dunnen, M.E.v. Reijzen, C. Hahn, L.B.F. Juurlink, J. Phys. Chem. C 120, 8693 (2016) CrossRefGoogle Scholar
  44. 44.
    A. Michaelides, P. Hu, J. Am. Chem. Soc. 123, 4235 (2001) CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Jing-Jie Ma
    • 1
    • 2
  • Li-Fang Wang
    • 1
  • Shu-Hong Ma
    • 1
  • Jie Yang
    • 1
  1. 1.College of Physics and Material Science, Henan Normal UniversityHenanP.R. China
  2. 2.Henan Quality PolytechnicPingdingshanP.R. China

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