Abstract
Density functional calculations at the B3LYP/6-311G**//B3LYP/6-311G level of theory were used to study the initial process of ethylene degradation on the TiO2 photocatalyst by adopting the dimeric titanium structure Ti2O6H4 as a model of the catalyst surface. Adsorption energies of water and ethylene were calculated to be 31.9 and 20.4 kcal mol−1. The photogenerated OH radical does not desorb from the catalyst surface and the further reaction with ethylene proceeds since the adsorption energy was estimated to be 39.3 kcal mol−1. Our calculation also indicated that under steady illumination, ethylene directly attacks the OH radical bound to the TiO2 surface even though the surface has vacant sites available for ethylene adsorption.
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A. Hagfeld and M. Gratzel, Chem. Rev. 95 (1995) 49; (b) M.A. Fox and M.T. Dulay, Chem. Rev. 93 (1993) 341.
P.F. Schwarz, N.J. Turro, S.H. Bossmann, A.M. Braun, A.-M.A. Wahab and H. Durr, J. Phys. Chem. B 101 (1997) 7127.
N. Serpone, E. Pelizzetti and H. Hidaka, in: Photocatalytic Purification and Treatment of Water and Air, eds. D.F. Ollis and H. Al-Ekabi (Elsevier, Amsterdam, 1993) p. 225.
S. Yamazaki-Nishida, K.J. Nagano, L.A. Philips, S. Cervera-March and M.A. Anderson, J. Photochem. Photobiol. A 70 (1993) 95; (b) S. Yamazaki-Nishida, S. Cervera-March, K.J. Nagano, M.A. Anderson and K. Hori, J. Phys. Chem. 99 (1995) 15814.
S. Yamazaki and K. Hori, in: 7th Asian Chemical Congress, Hiroshima, 1997, p. 179; (b) S. Yamazaki, H. Tsukamoto and S. Tanaka, J. Photochem. Photobiol. A (1999), in press.
J.A. Horsley, J. Am. Chem. Soc. 101 (1979) 2870.
A. Hagfeldt, S. Lunell and H.O.G. Siegbahn, Int. J. Quantum Chem. 49 (1994) 97.
H. Kobayashi and M. Yamaguchi, Surf. Sci. 214 (1989) 466.
A. Markovits, J. Ahdjoudj and C. Minot, Surf. Sci. 365 (1996) 649; (b) A. Fahmi and C. Minot, J. Organometall. Chem. 478 (1994) 67; (c) J. Ahdjoudj and C. Minot, Surf. Sci. 402 (1998) 104.
S.P. Bates, M.J. Gillan and G. Kresse, J. Phys. Chem. B 102 (1998) 2017.
D.C. Sorescu and J.T. Yates, Jr., J. Phys. Chem. B 102 (1998) 4556.
GAUSSIAN94 (Revision A.1), M.J. Frish, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople (Gaussian Inc., Pittsburgh, PA, 1995).
C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785; (b) B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett. 157 (1989) 200; (c) A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
R. Batra, B. Giese and M. Spichty, J. Phys. Chem. 100 (1996) 18371; (b) H. Basch and S. Hoz, J. Phys. Chem. 101 (1997) 4416; (c) V. Barone and L. Orlandini, Chem. Phys. Lett. 246 (1995) 45; (d) A. Bottoni, J. Chem. Soc. Perkin Trans. 2 (1996) 2041.
A.J.H. Wachters, J. Chem. Phys. 52 (1970) 1033; (b) P.J. Hay, J. Chem. Phys. 66 (1977) 4377.
S.A. Larson and J.L. Falconer, Appl. Catal. B 4 (1994) 325.
X. Fu, L.A. Clark, W.A. Zeltner and M.A. Anderson, J. Photochem. Photobiol. A 97 (1996) 181.
H. Al-Ekabi, B. Butters, D. Delany, W. Holden, T. Powell and J. Story, in: Photocatalytic Purification and Treatment of Water and Air, eds. D.F. Ollis and H. Al-Ekabi (Elsevier, Amsterdam, 1993) p. 719.
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Yamazaki, S., Hori, K. Density functional study of the primary events on TiO2 photocatalyst. Catalysis Letters 59, 191–194 (1999). https://doi.org/10.1023/A:1019037008595
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DOI: https://doi.org/10.1023/A:1019037008595