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Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface

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Abstract

Simulation techniques have been employed to investigate the differences in the low energy adsorption configurations of ethene and ethane on the TiO2 supported and unsupported V2O5(001) surface. We find that the ethene molecule approaches much closer to thesupported V2O5(001) surface which is reflected in the 40 kj mol−1 higher adsorption energy. The low energy adsorption configuration located for ethane on the supported V2O5 shows that the molecule does not approach as close to the supported V2O5 surface as does ethene, resulting in the adsorption energy of ethane being 52 kJ mol−1 lower than that of ethene on the supported V2O5 surface.

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References

  1. I.E. Wachs, G. Deo, M.A. Vuurman, H. Hu, D.S. Kim and J.M. Jehng, J. Mol. Catal. 82 (1993) 443.

    Google Scholar 

  2. G. Centi, S. Perathoner and F. Trifirò, Res. Chem. Intermediates 15 (1991) 49.

    Google Scholar 

  3. G. Centi, E. Giamello, D. Pinelli and F. Trifirò, J. Catal. 130 (1991) 220.

    Google Scholar 

  4. F. Hatayama, T. Ohno, T. Maruoka, T. Ono and H. Miyata, J. Chem. Soc. Faraday. Trans. 87 (1991) 2629.

    Google Scholar 

  5. T. Machej, M. Remy, P. Ruiz and B. Delmon, J. Chem. Soc. Faraday Trans. 86 (1990) 715.

    Google Scholar 

  6. T. Machej, M. Remy, P. Ruiz and B. Delmon J. Chem. Soc. Faraday Trans. 86 (1990) 723.

    Google Scholar 

  7. T. Machej, M. Remy, P. Ruiz and B. Delmon, J. Chem. Soc. Faraday Trans. 86 (1990) 731.

    Google Scholar 

  8. G.C. Bond, S. Flamerz and R. Shukri, Faraday Discussions Chem. Soc. 87 (1989) 65.

    Google Scholar 

  9. Z.X. Liu, Q.X. Bao and N.J. Wu, J. Catal. 113 (1988) 45.

    Google Scholar 

  10. A. Satsuma, A. Furuta, T. Hattori and Y. Murakami, J. Phys. Chem. 95 (1991) 3248.

    Google Scholar 

  11. M. Witko, R. Tokarz and J. Haber, J. Mol. Catal. 66 (1991) 205.

    Google Scholar 

  12. S.R.G. Carrazan, P.J. Benitez and V. Rives, Vibrational Spectroscopy 5 (1993) 295.

    Google Scholar 

  13. D.C. Sayle, C.R.A. Catlow, M.-A. Perrin and P. Nortier, J. Phys. Chem., in press.

  14. D.H. Gay and A.L. Rohl, J. Chem. Soc. Faraday Trans. 91 (1995) 925.

    Google Scholar 

  15. B.G. Dick and A.W. Overhauser, Phys. Rev. 112 (1958) 90.

    Google Scholar 

  16. A. Dietrich, C.R.A. Catlow and B. Maigret, Mol. Simul. 11 (1993) 251.

    Google Scholar 

  17. Biosym Technologies, 9685 Scranton Road, San Diego, USA.

  18. R. Vetrivel, C.R.A. Catlow and E.A. Colbourn, J. Chem. Soc. Faraday Trans. 85 (1989) 497.

    Google Scholar 

  19. E. Scrocco and J. Tomasi, Adv. Quantum Chem. 11 (1978) 115.

    Google Scholar 

  20. C.M. Breneman and K.B. Wiberg, J. Comput. Chem. 11 (1990) 361.

    Google Scholar 

  21. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, E.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN92, Revision D.2 (Gaussian, Pittsburg PA, 1992).

  22. R. Kozlowski, R.F. Pettifer and J.M. Thomas, J. Phys. Chem. 87 (1983) 5176.

    Google Scholar 

  23. J.C. Vedrine, Catal. Today 20 (1994).

  24. D.C. Sayle, PhD Thesis, University of Bath, UK (1992).

    Google Scholar 

  25. D.C. Sayle, S.C. Parker and J.H. Harding, J. Mater. Chem. 4 (1994) 1883.

    Google Scholar 

  26. A.R. George and K.D.M. Harris, in preparation.

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Authors and Affiliations

  1. Royal Institution of Great Britain, 21 Albemarle Street, W1X4BS, London, UK

    D. C. Sayle & C. R. A. Catlow

  2. Centre de Recherche de Rhône-Poulenc, 52 Rue de la Haie Coq, 93308, Aubervilliers, France

    M. A. Perrin & P. Nortier

Authors
  1. D. C. Sayle
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  2. C. R. A. Catlow
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  3. M. A. Perrin
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  4. P. Nortier
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Sayle, D.C., Catlow, C.R.A., Perrin, M.A. et al. Sorption of ethene and ethane on the V2O5(001)/TiO2(001) anatase interface. Catal Lett 38, 203–208 (1996). https://doi.org/10.1007/BF00806569

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  • DOI: https://doi.org/10.1007/BF00806569

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