A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the Lewis acidity of the rutile (1 1 0) and the anatase (1 0 1) surfaces

Journal of Molecular Structure: THEOCHEM

Volumn 858, Issue 1-3, 2008, Pages 72-76

  Scaranto, Jessica ^a   Giorgianni, Santi ^a  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

Author keywords

Adsorption; Anatase; Carbon monoxide; Density functional calculations; Rutile

Indexed keywords

EID: 43049098929     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.02.027     Document Type: Article

References (36)

1. Diebold U. Surf. Sci. Rep. 48 (2003) 53 (and references therein)
2. Zecchina A., Lamberti C., and Bordiga S. Catal. Today 41 (1998) 169
3. Hadjiivanov K.I., and Klissurski D.G. Chem. Soc. Rev. 25 (1996) 61 (and references therein)
4. Morterra C., Ghiotti G., Garrone E., and Fisicaro E. J. Chem. Soc. Faraday I 76 (1980) 2102
5. Morterra C., Garrone E., Bolis V., and Fubini B. Spectrochim. Acta 43A (1987) 1577
6. Bolis V., Fubini B., Garrone E., and Morterra C. J. Chem. Soc. Faraday Trans. I 85 (1989) 1383
7. Garrone E., Fubini B., Bolis V., and Morterra C. Langmuir 5 (1989) 892
8. Hadjiivanov K.I., Lamotte J., and Lavalley J.-C. Langmuir 13 (1997) 3374
9. Hadjiivanov K.I. Appl. Surf. Sci. 135 (1998) 331
10. Kobayashi H., and Yamaguchi M. Surf. Sci. 214 (1989) 466
11. Fahmi A., and Minot C. Organometall. Chem. 478 (1994) 67
12. Pacchioni G., Ferrari A.M., and Bagus P.S. Surf. Sci. 350 (1996) 159
13. Reinhardt P., Causa M., Marian C.M., and Heβ B.A. Phys. Rev. B 54 (1996) 14812
14. Casarin M., Maccato C., and Vittadini A. Appl. Surf. Sci. 142 (1999) 196
15. Casarin M., Maccato C., and Vittadini A. J. Phys. Chem. B 103 (1999) 3510
16. Sorescu D.C., and Yates Jr. J.T. J. Phys. Chem. B 102 (1998) 4556
17. Yang Z., Wu R., Zhang Q., and Goodman D.W. Phys. Rev. B 63 (2001) 045419/1
18. J. Scaranto, Ph.D. thesis, University of Venezia (2006). Available from: ().
19. Scaranto J., and Giorgianni S. J. Phys. Chem. C 111 (2007) 11039
20. Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N.M., Doll K., Civalleri B., Bush I.J., D'Arco P., and Llunell M. CRYSTAL03 User's Manual (2003), University of Torino, Torino
21. Dovesi R., Saunders V.R., Roetti C., Orlando R., Zicovich-Wilson C.M., Pascale F., Civalleri B., Doll K., Harrison N.M., Bush I.J., D'Arco P., and Llunell M. CRYSTAL06 User's Manual (2006), University of Torino, Torino
22. J. Muscat, Ph.D. thesis, University of Manchester, 1999.
23. Krishan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
24. Becke A.D. J. Chem. Phys. 98 (1993) 5648
25. Pisani C., Dovesi R., and Roetti C. Hartree-Fock ab initio Treatment of Cristalline Systems, Vol. 48 of Lecture Notes in Chemistry (1988), Springer Verlag, Heidelberg
26. Doll K., Saunders V.R., and Harrison N.M. Int. J. Quantum Chem. 82 (2001) 1
27. Civalleri B., D'Arco P., Orlando R., Saunders V.C., and Dovesi R. Chem. Phys. Lett. 348 (2001) 131
28. Pascale F., Zicovich-Wilson C.M., Lopez F., Civalleri B., Orlando R., and Dovesi R. J. Comput. Chem. 25 (2004) 888
29. Zicovich-Wilson C.M., Pascale F., Roetti C., Saunders V.C., Orlando R., and Dovesi R. J. Comput. Chem. 25 (2004) 1873
30. Muscat J., Swamy V., and Harrison N.M. Phys. Rev. B 65 (2002) 224112
31. G. Mallia, N.M. Harrison, Private communication.
32. Huber K.P., and Herzberg G. Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules vol. 4 (1979), van Nostrand-Reinhold
33. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
34. http://srdata.nist.gov/cccbdb/vsf.asp.
35. Burdett J.K., Hughbanks T., Miller G.J., Richardson J.W., and Smith J.V. J. Amer. Chem. Soc. 109 (1987) 3639
36. Kokaly A. J. Mol. Graph. Model. 17 (1999) 176