A DFT and HRTEM Study on MoS2/Co: Locating Promoters in Catalytic Nanostructures

Abstract

Locating cobalt promoters on catalytically MoS2 structures is a challenging task to achieve; this is due to the size on those MoS2 nanostructures. Previous reports in the literature indicate that specific locations for Co in MoS2 slabs are (1010)-plane creating either a sulfur-Co or Molybdenum-Co termination edge, due to lower energy required for the permutation Mo, S and Co to occur. We present results obtained from Density Functional Theory study done on the interface between MoS2 and Co9S8 crystal structures; the interface show an interesting thiocubane cluster and it is suspected to be the responsible for Mo-S-Co bonding to exist, along with HDS reaction. In order to understand electronic properties on thiocubane Density of States and Mulliken Population Analysis calculations were implemented using Cambridge Serial Total Energy Package (CASTEP). Results indicate a strong electron donation from Co to Mo through intermediate sulfur atom bonded to both metals while an enhanced metallic character is also found.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    Chianelli, R. R.; Berhault, G.; Raybaud, P.; Kasztelan, S.; Hafner, J. and Toulhoat, H., Applied Catalysis A, 2002, volume 227, pages 83–96.

    CAS  Article  Google Scholar 

  2. 2.

    O. Weisser, S. Landa, Sulphide Catalysis, Their properties and Applications, Pergamon Press, N.Y. (1973).

    Google Scholar 

  3. 3.

    Igor Bezverkhyy, Pavel Afanasiev, Michel Lacroix, Journal of Catalysis 230 (2005) 133–139.

    CAS  Article  Google Scholar 

  4. 4.

    F. Pedraza, J. Cruz-Reyes, D. Acosta, M.J. Yañez, M. Avalos-Borja, and S. Fuentes, J. Phys. Cond. Matt. 5 pp. A219–A220, (1993).

    Article  Google Scholar 

  5. 5.

    H. Topsøe, B.S. Clausen, R. Candia, C. Wivel, S. Morup, Journal of Catalysis 68, 433 (1981).

    Article  Google Scholar 

  6. 6.

    Line S. Byskov, Jens K. Nørskov, Bjerne S. Clausen, and Henrik Topsøe, Journal of Catalysis 187, 109–122 (1999).

    CAS  Article  Google Scholar 

  7. 7.

    C. Zuriaga-Monroy, José-Manuel Martínez-Magadán, E. Ramos and R. Gómez-Baldera, Journal of Molecular Catalysis A: Chemical, 313, Issues 1–2, pp. 49–54(2009)

    CAS  Article  Google Scholar 

  8. 8.

    E. Krebs, B. Silvi, A. Daudin, P. Raybaud, J. Catal. 260 (2008) 276.

    CAS  Article  Google Scholar 

  9. 9.

    J.R. Brenner, B.T. Carvill, L.T. Thompson, App. Organomet. Chem. Vol 6, 463–478 (1992).

    CAS  Article  Google Scholar 

  10. 10.

    P. Bultinc, P. W. Ayers, S. Fias, K. Tiels, C. Van Alsenoy, Chemical Physics Letters 444 (2007) 205–208.

    Article  Google Scholar 

  11. 11.

    A. Gómez-Rodríguez, L. M. Beltrán del Río, R. Herrera-Becerra,Journal of Ultramicroscopy, 110 (2010), pp. 95–104.

    Article  Google Scholar 

  12. 12.

    R. J. H. Voorhoeve, J. C. M. Stuiver; Journal of Catalysis, Volume 23, Issue 2, (1971), pp. 243–252.

    CAS  Article  Google Scholar 

  13. 13.

    M. Daage, R.R. Chianelli, Journal of Catalysis, 149, pp. 414–427, (1994).

    CAS  Article  Google Scholar 

  14. 14.

    S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, M. C. PayneIIZ. Kristallogr. 220 (2005), pp. 567–570.

    CAS  Google Scholar 

  15. 15.

    Townsend, M.G., Horwood, J.L. et al. Phys. Stat. Solidi A, Vol. 9, pp 137, (1972).

    Article  Google Scholar 

  16. 16.

    Li Wei, ChenJun-fang, HeQinyu, WangTeng, Physica B 405 (2010) 2498–2502.

    Article  Google Scholar 

  17. 17.

    Russell R. Chianelli et al., Catalysis Today 23 (1995) 269–281

    CAS  Article  Google Scholar 

  18. 18.

    D.W. Bullet et al., J. Phys. C 11 (1978) 4501.

    Article  Google Scholar 

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to Manuel Ramos.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Ramos, M., Berhault, G., Farias, J.R. et al. A DFT and HRTEM Study on MoS2/Co: Locating Promoters in Catalytic Nanostructures. MRS Online Proceedings Library 1309, 1013091008 (2011). https://doi.org/10.1557/opl.2011.478

Download citation