Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO4 and rutile TiO2


The adsorption process of water molecules on the surface of InVO4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO2. We have found that the surface of InVO4 shows a remarked chemical reactivity whenever comes in contact with water and H2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO2 system.

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  1. 1.

    J. Ye, Z. Zou, M. Oshikiri, A. Matsusita, M. Shimoda M. Imai and T. Shishido, Chem. Phys. Lett. 356, 221 (2002); J. Ye, Z. Zou, H. Arakawa, M. Oshikiri, M. Shimoda, A. Matsusita, T. Shishido, Journal of Photochemistry A: Chemistry 148, 79 (2002).

    CAS  Article  Google Scholar 

  2. 2.

    Z. Zou, J. Ye, K. Sayama and H. Arakawa, Nature 414, 625 (2001).

    CAS  Article  Google Scholar 

  3. 3.

    Z. Zou, J. Ye and H. Arakawa Chem. Phys. Lett. 332, 271 (2000).

    CAS  Article  Google Scholar 

  4. 4.

    A. Kudo, K. Ueda, H. Kato and I. Mikami, Catalysis Lett. 53, 229 (1998); A. Kudo, K. Omori and H. Kato, J. Am. Chem. Soc. 121, 11459 (1999)

    CAS  Article  Google Scholar 

  5. 5.

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

    CAS  Article  Google Scholar 

  6. 6.

    M. Oshikiri, A. P. Seitsonen, M. Parrinello, M. Boero, J. Ye and Z. Zou, MRS Spring meeting 2002, Mat. Res. Soc. Symp. Proc. V5.8 in press.

  7. 7.

    M. Oshikiri, F. Aryasetiawan and M. Boero, Mat. Res. Soc. Symp. Proc. 654, AA5.10.1 (2001)

    Article  Google Scholar 

  8. 8.

    M. Oshikiri, M. Boero, J. Ye, A. P. Seitsonen, the proceedings of the 26 th International Conference on the Physics of Semiconductors (2002) in press.

  9. 9.

    R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); CPMD code by J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Zurich Research Laboratory, 1995–1999

    CAS  Article  Google Scholar 

  10. 10.

    A. D. Becke: Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang and R. G. Parr: Phys. Rev. B 37, 785 (1988)

    CAS  Article  Google Scholar 

  11. 11.

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

    Article  Google Scholar 

  12. 12.

    A. Kudo, J. Ceramic Soc. Japan, 109, S81 (2001).

    CAS  Article  Google Scholar 

  13. 13.

    For example, D. T. Cromer and K. Herrington, J. Am. Ceram. Soc., 77, 4708 (1955); D-W. Kim, N. Enomoto, Z. Nakagawa and K. Kawamura, J. Am. Ceram. Soc. 79, 1095 (1996); M. G. Blanchin, E. Vicario and R. A. Ploc, J. Appl. Crystallogr. 10, 228 (1977).

    CAS  Google Scholar 

  14. 14.

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

    CAS  Article  Google Scholar 

  15. 15.

    J. Hutter, H. P. Lüthi and M. Parrinello, Comput. Mat. Sci. 2 244 (1994); P. Császár and P. Pulay, J. Mol. Struct. 114 31 (1984).

    CAS  Article  Google Scholar 

  16. 16.

    M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew and M. Parrinello, Phys. Rev. Lett. 85 3245 (2000).

    CAS  Article  Google Scholar 

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Oshikiri, M., Boero, M. & Ye, J. Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO4 and rutile TiO2. MRS Online Proceedings Library 751, 355 (2002).

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