Artículo
Branda, M.M.; Peralta, J.E.; Castellani, N.J.; Contreras, R.H. "Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide" (2002) Surface Science. 504:235-243
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Abstract:
The adsorption of methanol on a magnesium oxide (1 0 0) surface was analysed using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree-Fock approach with different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using the natural bond orbitals method. It was found that a H-bond type interaction is present between a surface oxygen anion and the hydrogen belonging to the methanol hydroxyl group. This interaction produced a weakening of the O-H methanol bond. © 2002 Elsevier Science B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide |
| Autor: | Branda, M.M.; Peralta, J.E.; Castellani, N.J.; Contreras, R.H. |
| Filiación: | Departamento de Física, Universidad Nacional del sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina |
| Palabras clave: | Ab initio quantum chemical methods and calculations; Alcohols; Catalysis; Magnesium oxides; Physical adsorption; Adsorption; Catalysis; Charge transfer; Hydrogen bonds; Magnesia; Methanol; Negative ions; Oxygen; Substrates; Physical adsorption; Surface chemistry |
| Año: | 2002 |
| Volumen: | 504 |
| Página de inicio: | 235 |
| Página de fin: | 243 |
| DOI: | http://dx.doi.org/10.1016/S0039-6028(02)01102-0 |
| Título revista: | Surface Science |
| Título revista abreviado: | Surf Sci |
| ISSN: | 00396028 |
| CODEN: | SUSCA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00396028_v504_n_p235_Branda |
Referencias:
- Tanabe, K., Misono, M., Ono, Y., Hattori, H., (1989) New Solid Acids and Bases. Their Catalytic Properties, Studies in Surface Science and Catalysis, 51. , B. Delmon, J.T. Yates (Eds.), Kodansha & Elsevier Tokyo & Amsterdam
- Haber, J., (1982) Surface Properties and Catalysis by Non-Metals, , J.P Bonelle, B. Delmon, E. Derouane (Eds.), D. Reidel Publishing Company, Dordrecht
- Kokes, R.J., Dent, A.L., (1972) Adv. Catal., 22, p. 1
- Hattori, H., Tanaka, Y., Tanabe, K., (1976) J. Am. Chem. Soc., 98, p. 4652
- Ito, T., Wang, J.-X., Lundsford, J.H., (1985) J. Am. Chem. Soc., 107, p. 5062
- Smith, M.R., Ozkan, U.S., (1993) J. Catal., 141, p. 124
- Niiyama, H., Echigoya, E., (1971) Bull. Chem. Soc. Jpn., 44, p. 1739
- Nodek, L., Sedlacek, J., (1975) J. Catal., 40, p. 34
- Anchell, J.L., Morokuma, K., (1993) J. Chem. Phys., 99, p. 6004
- Mejías, J.A., Márquez, A.M., Fernández Sanz, J., Fernández García, M., Ricart, J.M., Sousa, C., Illas, F., (1995) Surf. Sci., 327, p. 59
- Soave, R., Pacchioni, G., (2000) Chem. Phys. Lett., 320, p. 345
- Snyder, J.A., Alfonso, D.R., Jaffe, J.E., Lin, Z., Hess, A.C., Gutowski, M., (2000) J. Phys. Chem. B, 104, p. 4717
- Minot, C., Van Hove, M.A., Biberian, J.-P., (1996) Surf. Sci., 346, p. 283
- Anchell, J.L., Hess, A.C., (1996) J. Phys. Chem., 100, p. 18317
- Almeida, A.L., Martins, J.B.L., Taft, C.A., Longo, E., Lester W.A., Jr., (1999) Int. J. Quant. Chem., 71, p. 153
- Ahlswede, B., Homann, T., Jug, K., (2000) Surf. Sci., 445, p. 49
- Rodriguez, J.A., Jirsak, T., Sambasivan, S., Fischer, D., Maiti, A., (2000) J. Chem. Phys., 112 (22), p. 9929
- Rodriguez, J.A., Jirsak, T., Chaturvedi, S., (1999) J. Chem. Phys., 111 (17), p. 8077
- Rodriguez, J.A., Maiti, A., (2000) J. Phys. Chem. B, 104, p. 3630
- Ferrari, A.M., Huber, S., Knözinger, H., Neyman, K.M., Rösch, N., (1998) J. Phys. Chem. B, 102, p. 4548
- Todnem, K., Børve, K.J., Nygren, M., (1999) Surf. Sci., 421, p. 296
- Nakajima, Y., Doren, D.J., (1996) J. Chem. Phys., 105 (17), p. 7753
- Kantorovich, L.N., Gillan, M.J., (1997) Surf. Sci., 374, p. 373
- Foyt, D.C., White, J.M., (1977) J. Catal., 47, p. 260
- Tench, A.J., Giles, D., Kibblewhite, J.F.J., (1971) Trans. Faraday Soc., 67, p. 854
- Liang, S.H.C., Gay, I.D., (1985) Langmuir, 1, p. 593
- Wells, A.F., (1984) Structural Inorganic Chemistry, fifth ed., p. 1004. , Clarendon Press, Oxford
- Reed, A.E., Curtiss, L.A., Weinhold, F., (1988) Chem. Rev., 88, p. 899
- E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO version 3.1; Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Pople, J.A., (1998) Gaussian 98, Revision D.4, , Gaussian, Inc., Pittsburgh, PA
- Kobayashi, H., Yamaguchi, M., Ito, T., (1990) J. Phys. Chem., 94, p. 7206
- Peralta, J.E., Ruiz de Azúa, M.C., Contreras, R.H., (1999) J. Mol. Struct. (Theochem.), 491, p. 23
- Günster, J., Liu, G., Stultz, J., Krischok, S., Goodman, D.W., (2000) J. Phys. Chem. B, 104, p. 5738
- Krishnan, R., Pople, J.A., (1978) Int. J. Quant. Chem., 14, p. 91
- Scamehorn, C.A., Harrison, N.M., McCarthy, M.I., (1994) J. Chem. Phys., 101 (2), p. 1547
- Peng, X.D., Barteau, M.A., (1991) Langmuir, 7, p. 1426
Citas:
---------- APA ----------
Branda, M.M., Peralta, J.E., Castellani, N.J. & Contreras, R.H. (2002) . Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide. Surface Science, 504, 235-243.http://dx.doi.org/10.1016/S0039-6028(02)01102-0
---------- CHICAGO ----------
Branda, M.M., Peralta, J.E., Castellani, N.J., Contreras, R.H. "Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide" . Surface Science 504 (2002) : 235-243.http://dx.doi.org/10.1016/S0039-6028(02)01102-0
---------- MLA ----------
Branda, M.M., Peralta, J.E., Castellani, N.J., Contreras, R.H. "Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide" . Surface Science, vol. 504, 2002, pp. 235-243.http://dx.doi.org/10.1016/S0039-6028(02)01102-0
---------- VANCOUVER ----------
Branda, M.M., Peralta, J.E., Castellani, N.J., Contreras, R.H. Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide. Surf Sci. 2002;504:235-243.http://dx.doi.org/10.1016/S0039-6028(02)01102-0
