Skip to main content
SpringerLink
Log in

Water molecule adsorption properties on surfaces of MVO4 (M = In, Y, Bi) photo-catalysts

  • Published:
Journal of Electroceramics Aims and scope Submit manuscript

Abstract

Water molecule adsorption properties at the surface of InVO4, YVO4, and BiVO4, which have indicated promising photocatalytic properties, have been investigated using an ab initio molecular dynamics approach. It was found that the water molecules were adsorbed dissociatively to the three-fold oxygen coordinated V (3c-V) sites on the (001) surface and 4c-In sites on the (100) surface of InVO4, however, in a non-dissociated molecular form on the 5c-Bi site on the (100) surface of BiVO4 and the 7c-Y site on the (010) surface of YVO4. The adsorption energies of water molecule and geometries of the systems with adsorbed water molecules are reported in detail.

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

Access this article

Log in via an institution

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

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Notes

  1. The Figs. 5 (a) and (b) are obtained by refining the Fig. 4 (a) of reference 15 by making the system reach thermal equilibrium state at 300 K before the geometry optimization.

References

  1. J. Ye, Z. Zou, M. Oshikiri, A. Matsushita, M. Shimoda, M. Imai, T. Shishido, Chem. Phys. Lett 356, 221 (2002)

    Article  ADS  CAS  Google Scholar 

  2. J. Ye, Z. Zou, M. Oshikiri, T. Shishido, Mat. Sci. Forum 423–424, 825 (2003)

    Article  Google Scholar 

  3. A. Kudo, K. Omori, H. Kato, J. Am. Chem. Soc 121, 11459 (1999)

    Article  CAS  Google Scholar 

  4. A. Kudo, K. Ueda, H. Kato, I. Mikami, Catalysis Lett 53, 229 (1998)

    Article  CAS  Google Scholar 

  5. R. Car, M. Parrinello, Phys. Rev. Lett 55, 2471 (1985)CPMD, Copyright IBM Corp. 1990–2001, Copyright MPI für FKF, Stuttgart, 1997–2004

    Article  PubMed  ADS  CAS  Google Scholar 

  6. P.M. Touboul, P. Toledano, Acta Cryst B36, 240 (1980)

    CAS  Google Scholar 

  7. J.A. Baglio, G. Gashurov, Acta Cryst B24, 292 (1968)

    Google Scholar 

  8. A.W. Sleight, H.–y. Chen, A. Ferretti, Mat. Res. Bull 14, 1571 (1979)

    Article  CAS  Google Scholar 

  9. M. Oshikiri, M. Boero, J. Ye, Z. Zou, G. Kido, J. Chem. Phys 117, 7313 (2002)

    Article  ADS  CAS  Google Scholar 

  10. D.T. Cromer, K. Herrington, J. Am. Ceram. Soc 77, 4708 (1955)

    CAS  Google Scholar 

  11. D.-W. Kim, N. Enomoto, Z. Nakagawa, K. Kawamura, J. Am. Ceram. Soc 79, 1095 (1996)

    Article  CAS  Google Scholar 

  12. A.D. Becke, Phys. Rev. A 38, 3098 (1988)

    Article  PubMed  ADS  CAS  Google Scholar 

  13. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)

    Article  ADS  CAS  Google Scholar 

  14. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1982)

    Article  ADS  Google Scholar 

  15. M. Oshikiri, M. Boero, J. Phys. Chem. B 110, 1988 (2006)

    Article  CAS  Google Scholar 

  16. P.J. Bridge, M.W. Pryce, Mineral. Mag 39, 847 (1974)

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan

    M. Oshikiri, Akiyuki Matsushita & Jinhua Ye

  2. University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8571, Japan

    Mauro Boero

Authors
  1. M. Oshikiri
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Mauro Boero
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Akiyuki Matsushita
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Jinhua Ye
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to M. Oshikiri.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Oshikiri, M., Boero, M., Matsushita, A. et al. Water molecule adsorption properties on surfaces of MVO4 (M = In, Y, Bi) photo-catalysts. J Electroceram 22, 114–119 (2009). https://doi.org/10.1007/s10832-007-9380-3

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10832-007-9380-3

Keywords

Search

Navigation