Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations

Journal of Physical Chemistry B

Volumn 104, Issue 6, 2000, Pages 1300-1306

  Vittadini, A ^a   Selloni, A ^b,d   Rotzinger, F P ^c   Gratzel M ^c  

^a CNR   (Italy)

^b Department of Physical Chemistry ^*  (Switzerland)

^c EPFL   (Switzerland)

^d PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0005684745     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp993583b     Document Type: Article

References (59)

1. Linsebigler, A. L.; Lu, G.; Yates, J. T. Chem. Rev. 1995, 95, 735.
2. Hadjiivanov, K. I.; Klissurski, D. G. Chem. Soc. Rev. 1996, 25, 61.
3. O'Regan, B.; Grätzel, M. Nature (London) 1991, 353, 737;
4. Hagfelt, A.; Grätzel, M. Chem. Rev. 1995, 95, 49.
5. Oliver, P. M.; Watson, G. W.; Kelsey, E. T.; Parker, S. C. J. Mater. Chem. 1997, 7, 563.
6. Burnside, S. D.; Shklover, V.; Barbé, C.; Comte, P.; Arendse, F.; Brooks, K.; Grätzel, M. Chem. Mater. 1998, 10, 2419.
7. Onishi, H.; Aruga, T.; Iwasawa, Y. J. Am. Chem. Soc. 1993, 115, 10460.
8. Fukui, K.; Onishi, H.; Iwasawa, Y. Chem. Phys. Lett. 1997, 280, 296.
9. Chambers, S. A.; Tevuthasan, S.; Kim, Y. J.; Herman, G. S.; Wang, Z.; Tober, E.; Ynzunza, R.; Morais, J.; Peden, C. H. F.; Ferris, K.; Fadley, C. S. Chem. Phys. Lett. 1997, 267, 51.
10. Bates, S. P.; Kresse, G.; Gillan, M. J. Surf. Sci. 1998, 409, 336.
11. Ahdjoudj, J.; Minot, C. Catal. Lett. 1997, 46, 83.
12. th International Congress on Catalysis; Hightower, J. W., Ed.; North Holland: Amsterdam, 1973; Vol. 2, p 1159.
13. Kim, K. S.; Barteau, M. A. Langmuir 1988, 4, 945.
14. Kesselman-Truttman, J. M.; Hug, S. J.; Rotzinger, F. P.; Shklover, V.; Grätzel, M. To be published.
15. Vittadini, A.; Selloni, A.; Rotzinger, F. P.; Grätzel, M. Phys. Rev. Lett. 1998, 81, 2954.
16. Lindan, P. J. D.; Harrison, N. M.; Holender, J. M.; Gillan, M. J. Phys. Rev. Lett. 1998, 80, 762.
17. Bates, S. P.; Gillan, M. J.; Kresse, G. J. Phys. Chem. B 1998, 102, 2017.
18. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2741.
19. Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. Lett. 1992, 69, 1982;
20. Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142.
21. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
22. Dal Corso, A.; Pasquarello, A.; Baldereschi, A.; Car, R. Phys. Rev. B 1996, 53, 1180.
23. Langel, W.; Parrinello, M. Phys. Rev. Lett. 1994, 73, 504;
24. J. Chem. Phys. 1995, 103, 3240.
25. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
26. Almenningen, A.; Bastiansen, O.; Motzfeldt, T. Acta Chem. Scand. 1969, 23, 2848.
27. Szymanski, M. S.; Gillan, M. J. Surf. Sci. 1996, 367, 135.
28. Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F., III. J. Chem. Phys. 1992, 96, 1158;
29. Borisenko, K. B.; Bock, C. W.; Hargittai, I. J. Mol. Struct. (THEOCHEM) 1995, 332, 161;
30. Turi, L. J. Phys. Chem. 1996, 100, 11285;
31. Quian, W.; Krimm, S. J. Phys. Chem. A 1998, 102, 659.
32. Nahringbauer, I. Acta Crystallogr. B 1978, 34, 315;
33. Bjarnov, E.; Hocking, W. M. Z. Naturforsch. 1978, 33A, 610;
34. Pettersson, M.; Lundell, J.; Khriachtchev, L.; Räsänen, M. J. Am. Chem. Soc. 1997, 119, 11715.
35. Chao, J.; Zwolinski, J. J. Phys. Chem. Ref. Data 1978, 7, 863.
36. Ramamoorthy, M.; Vanderbilt, D.; King-Smith, R. D. Phys. Rev. B 1994, 49, 16721.
37. Goniakowski, J.; Holender, J. M.; Kantorovich, L. N.; Gillan, M. J.; White, J. A. Phys. Rev. B 1996, 53, 957.
38. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Interscience: New York, 1988.
39. Nakatsuji, H.; Yoshimoto, M.; Umemura, Y.; Takagi, S.; Hada, M. J. Phys. Chem. B 1996, 100, 694.
40. Bartmess, J. E.; McIver, R. T., Jr. In Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic: New York, 1979; Vol. 2.
41. Redhead, P. A. Vacuum 1962, 12, 203.
42. Truong, C. M.; Wu, M.-C.; Goodman, D. W. J. Chem. Phys. 1992, 97, 9447;
43. Dilara, P. A.; Vohs, J. M. J. Phys. Chem. 1993, 97, 12919.
44. Gautier-Luneau, I.; Mosset, A.; Galy, J. Z. Kristallogr. 1987, 180, 83;
45. Doeuff, S.; Dromzee, Y.; Tauelle, F.; Sanchez, M. Inorg. Chem. 1989, 28, 4439.
46. We used the Amsterdam Density Functional package; Version 2.3.0; Vrije Universiteit: Amsterdam, The Netherlands, 1997.
47. See also: Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41;
48. te Velde, G.; Baerends, E. J. J. Comp. Phys. 1992, 99, 84;
49. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, 1995; p 305.
50. 38
51. Casarin, M.; Maccato, C.; Vittadini, A. J. Phys. Chem. B 1998, 102, 10745.
52. In these calculations a compensating uniform background of charge was used.
53. Cluster calculations (San Miguel, M. A.; Calzado, C. J.; Sanz, J. F. Surf. Sci. 1998, 409, 92) have found a similar geometry for sodium on the rutile (110) surface.
54. Zachiaresen, W. H. J. Am. Chem. Soc. 1940, 62, 1011;
55. Markila, P. L.; Rettig, S. J.; Trotter, J. Acta Crystallogr. B 1975, 31, 2927;
56. Müller, K.; Range, K.-J.; Heyns, A. M. Z Naturforsch. 1994, 49b, 1179.
57. Eichinger, M.; Tavan, P.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1999, 110, 10452.
58. 2O molecules (or, else, four water molecules).
59. Selloni, A.; Vittadini, A.; Grätzel, M. Surf. Sci. 1998, 402-404, 104.