Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Raupp, G. B. and Dumesic, J. A. (1985) J. Phys. Chem., 89, 5240–5246.
Pisani, C., Dovesi, R. and Roetti, C. Hartree-Fock Ab Initio treatment of Crystalline Systems 48; Lecture Notes in Chemistry, Springer, Heildeberg, (1988).
Ahdjoudj, J., Makovits, A. and Minot, C. (1999) Catalysis Today, 50, 541–551.
Tasker, P. W. (1979) J. Phys. C, 12, 4977–4984.
Ezzehar, H., Stauffer, L., Leconte, J. and Minot, C. (1997) Surf. Set., 388, 220–230.
vanSanten, R. A. Theoretical Heterogeneous Catalysis 5; World Scientific Lecture and Course in chemistry, World Scientific, Singapore (1991).
Auroux, A. and Gervasini, A. (1990) J. Phys. Chem., 94, 6371–6379.
Gervasini, A. and Auroux, A. (1991) J. Therm. Analysis, 37, 1737–1744.
Pearson, R. G. (1968) J. Chem. Ed., 45, 581.
Klopman, G. (1968) J. Amer. Chem. Soc., 90, 223.
Minot, C., Fahmi, A. and Ahdjoudj, J.; (1995) Periodic HF calculations of the adsorption of small molecules on TiO2, Drymen, Scotland, Kluwer Academic Publishers.
Markovits, A., Ahdjoudj, J. and Minot, C. (1997) Molecular Engineering, 7, 245–261.
Markovits, A., Ahdjoudj, J. and Minot, C. (1997) Il nuovo cimento, 19D, 1719–1726.
Casarin, M., Maccato, C. and Vittadini, A. (1998) J. Chem. Phys. B, 102, 10745–10752.
Ito, T., Kobayashi, H. and Tashiro, T. (1997) Il Nuovo Cimento, 19 D, 1695.
Peri, J. B. (1965) J. Phys. Chem., 69, 231.
Markovits, A., Ahdjoudj, J. and Minot, C. (1996) Surf. Sci., 365, 649–661.
Allouche, A., Cora, F. and Girardet, C. (1995) Chem. Phys., 201, 59–71.
Lakhlifi, A. and Girardet, C. (1991) Surf. Sci., 241, 400.
Fahmi, A. and Minot, C. (1994) Surf. Science, 304, 343–359.
Bredow, T. and Jug, K. (1995) Surf. Sci., 327, 398–408.
Brinkley, D., Dietrich, M., Engel, T., Farrall, P., Gantner, G., Schafer, A. and Szuchmacher, A. (1998) Surf. Sci., 395, 292–306.
Goniakowki, J. and Gillan, M. J. (1996) Surf. Sci., 350, 145–158.
Picaud, S. and Girardet, C. (1993) Chem. Phys. Lett., 209, 340.
Evans, J. V. and Whateley, T. L. (1967) Trans. Farad. Soc., 63, 2769.
Boehm, H. P. (1971) Discuss. Faraday Soc., 52, 264.
Tsyganenko, A. A. and Trusov, E. A. (1985) J. Phys. Chem., 59, 1554.
Lamotte, J., Saur, 0., Lavalley, J. C., Busca, G., Rossi, P. F. and Lorenzolli, V. (1986) J. Chem. Soc. Faraday Trans. 1, 82, 3019.
Hoggan, P. E., Bensitel, M. and Lavalley, J. C. (1994) J. Mol. Struct. (Theochem), 320, 49–56.
Bensitel, M., Moravek, V., Lamotte, J., Saur, O. and Lavalley, J. C. (1987) Spectrochimica acta, Part A, 43 1487.
Bensitel, M.; Caractérisation et etude de la sulfatation de Zr02, TiO2 et MgO par spectrometrie Infrarouge, Caen, France, (1988 (8 juillet))
Knözinger, H. (1976) Adv. Catal., 25, 234.
Liang, J. and Lipscomb, W. N. (1986) J. Amer. Chem. Soc., 108, 5051.
Liang, J.-Y. and Lipscomb, W. N. (1989) Int. Journal of Quantum Chemistry, XXXVI, 299–312.
Lindskog, S. Zinc Enzymes (T. G. Spiro), Wiley, N.Y. (1983).
Jacob, O., Cardenas, R. and Tapia, O. (1990) J. Amer. Chem. Soc., 112, 8692–8705.
Jacob, O. and Tapia, O. (1992) Int. J. Quant. Chem., 42, 1271–1289.
Pacchioni, G. (1993) Surf. Sci., 281, 207–219.
Markovits, A., Fahmi, A. and Minot, C. (1996) J. Mol. Struct., Theochem.
Panella, V., Suzanne, J., Hoang, P. N. M. and Girardet, C. (1994) J. phys. I France 4, 905.
Kresse, G. and Hafner, J. (1993) Phys. Rev. B, 47, 558.
Kresse, G. and Hafner, J. (1993) Phys. Rev. B, 48, 13115.
Kresse, G. and Hafner, J. (1994) Phys. Rev. B, 49, 14251.
Kresse, G. and Hafner, J. (1994) J. Phys. Condens. Matter, 6, 8245.
Pacchioni, G., Ricart, J. M. and Illas, F. (1994) Surf. Sci., 315, 337–350.
Neyman, K. M, Vent, S., Pacchioni, G. and Rösch, N. (1997) Il Nuovo Cimento, 19 D, 1743.
Skalli, M. K., Leconte, J., Markovits, A., Minot, C. and Belmadjoub, A. (2001) to be submitted
Bourgeois, S., LeSeigneur, P., Perdereau, M., Chandesris, D., LeFövre, P. and Magan, H. (1997) Thin Solid Films, 304, 267–272.
Yudanov, I., Pacchioni, G., Neyman, K. and Rösch, N. (1997) J. Phys. Chem. B, 101, 2786.
Lopez, N. and Illas, F. (1998) J. Phys. Chem. B, 102, 1430–1436.
Giordano, L., Pacchioni, G., Ferrari, A. M., Illas, F. and Rösch, N. (2001) to be published
Fahmi, A., Ahdjoudj, J. and Minot, C. (1996) Surf. Science, 352–354, 529–533.
Rodriguez, J. A., Jirsak, T. and Chaturvedi, S. (1999) J. Chem. Phys., 111, 8077.
Rodriguez, J. A. and Maiti, A. (2000) 7. Chem. Phys. B, 104, 36309–3638.
Rodriguez, J. A., Chaturvedi, S., Kuhn, M. and Hrbeck, J. (1998) J. Chem. Phys. B, 102, 5511.
Ahdjoudj, J., Fahmi, A. and Minot, C. (1996) Surf. Sci., 352–354, 529–533.
Bates, S. P., Gillan, M. J. and Kresse, G. (1998) J. Phys. Chem. B, 102, 2017–2026.
Heinrich, V. and Kurtz, R. L. (1981) Phys. Rev. B, 22, 6280–6287.
Göpel, W., Rocker, G. and Feierabend, R. (1983) Phys. Rev. B, 28, 3427.
Nyberg, M., Nygren, M. A., Petterson, L. G. M., Gray, D. H. and Rohl, A. L. (1996) J. Chem. Phys., 9054–9063.
Coluccia, S., Boccuzzi, F., Ghiotti, G. and Morterra, C. (1982) J. Chem. Soc. Farad. Trans. I, 78, 2111–2119.
Ito, T., Watanabe, T., Tashiro, T. and Toi, K. (1989) J. Chem. Soc., Farad. Trans. I, 85, 2381–2395.
Pisani, C. and D’Ercole, A. (2001) Progress in Theoretical Chemistry and Physics vol 4, Kluwer, Dordrecht, to be published
Anderson, A. B. and Nichols, J. A. (1986) J. Am. Chem. Soc., 108, 4742–4746.
Anchell, J. L, Morokuma, K. and Hess, A. C. (1993) J. Chem. Phys., 99, 6004.
Dilara, P. A. and Vohs, J. M. (1993) J. Chem. Phys., 97, 12919–12923.
Nakatsuji, H., Yoshimoto, M., Hada, M., Domen, K. and Hirose, C. (1995) Surf. Sci., 336, 232–244.
Nakatsuji, H., Yoshimoto, M., Umemura, Y., Takagi, S. and Hada, M. (1996) J. Chem. Phys., 100, 694–700.
Ahdjoudj, J. and Minot, C. (1997) Catalysis letters, 46, 83–91.
Hermann, K., Chakrabarti, A., Druzinic, R. and Witko, M. (1999) Phys. Stat. Sol.(a)., 173, 195–208.
Witko, M., Tokartz, R. and Hermann, K. (1998) Polish J. Chem., 72, 1565–1583.
Witko, M., Hermann, K. and Tokartz, R. (1999) Catalysis Today, 50, 553–565.
Onishi, H., Aruga, T., Ewawa, C. and Iwasawa, Y. (1988) Surf. Sci., 199, 597.
Nerlov, J., Christensen, S. V., Wichel, S., Pedersen, E. H. and Møller, P. J. (1997) Surf. Sci., 371, 321.
Sanz, J. F. and Zicovich-Wilson, C. M. (1999) Chem. Phys. Lett., 303, 111–116.
Albaret, T.; Etude théorique des oxydes de titane, UPMC-Paris VI, (2000)
Albaret, T., Finocchi, F., Noguera, C. and deVita, A. (2001) to be submitted
Bredow, T., Apra’, E., Catti, M. and Pacchioni, G. (1998) Surf. Science, 418, 150–165.
Sanz, M. A., Calzado, C. J. and Sanz, J. F. (1999) Int. J. Quant. Chem.
Heidberg, J., Redlich, B. and Wetter, D. (1995) Ber. Bunsenges. Phys. Chem., 99, 1333–1337.
Lindan, P. J. D., Harrison, N. M. and Gillan, M. J. (1998) Phys. Rev. Lett., 80, 762.
Gerlach, R., Glebov, A., Lange, G., Toennies, J. P. and Weiss, H. (1995) Surf. Sci., 331–333, 1490–1495.
Heidberg, J., Kampshoff, E., Kandel, M., Kühnemuth, R., Meine, D., Schönekäs, O., Suhren, M. and Weiss, H. (1993) React. Kinet. Catal. Lett., 50, 123.
Minot, C., VanHove, M. A. and Biberian, J. P. (1996) Surf. Sci., 346, 283–293.
Picaud, S., Briquez, S., Lakhlifi, A. and Girardet, C. (1995) J. Chem. Phys., 102, 7229.
Gustafsson, T., Garfunkel, E., Gusev, E. P., Häberle, P., Lu, H. C. and Zhou, J. B. (1996) Surf. Rev. and Lett., 3, 1561–1565.
Ahdjoudj, J., Martinsky, C., Minot, C., VanHove, M. A. and Somorjai, G. (1999) Surf. Sci., 443, 133–153.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2001 Kluwer Academic Publishers
About this chapter
Cite this chapter
Minot, C. (2001). Theoretical Approaches of the Reactivity at MgO(100) and TiO2(110) Surfaces. In: Lipscomb, W.N., et al. Theoretical Aspects of Heterogeneous Catalysis. Progress in Theoretical Chemistry and Physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/0-306-47667-3_10
Download citation
DOI: https://doi.org/10.1007/0-306-47667-3_10
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-0127-7
Online ISBN: 978-0-306-47667-9
eBook Packages: Springer Book Archive