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Abstract:

The electronic structure of VSbO4 exhibits similarities with that of other metal transition oxides with rutile-type structure, showing O 2s, O 2p, Sb and V bands well differentiated. At lower energy (at -34 eV), there is a band formed by O 2s orbitals with some Sb 5s (bottom) and Sb 5p (top). The Sb 5s orbitals appear in the -20 eV energy region, while around -14 eV there are O 2p states (metal-oxygen bonding) and also some Sb 5p orbitals contributions. At the Fermi level it can be observed the contribution of V 3d orbitals, which is in agreement with the metal character that vanadium gives to VO2 in the rutile phase. The V 4s and V 4p orbitals can be found higher in energy. On the other hand, the analyses of the electronic populations of the VSbO 4 catalyst doped with titanium show that partial substitution of Sb by Ti provokes V-cations oxidation. This occurs mainly by depopulating V 3d antibonding states located around the Fermi level and results in VO bonds reinforcement. Those vanadium cations in a higher oxidation state improve the catalyst surface reoxidation step, suggesting that Sb partial substitution by Ti gives a more active catalyst. The effect of the Ti-doping on the reaction rate limiting step is also discussed. © 2005 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:The electronic structure of vanadium antimonate: A theoretical study
Autor:Irigoyen, B.; Juan, A.; Larrondo, S.; Amadeo, N.
Filiación:Laboratorio de Procesos Catalíticos, Departamento de Ingeniería Química, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Depto. Física, UNS, Avda. Alem 1253, 8000 Bahía Blanca, Argentina
Palabras clave:COOP; DOS; Electronic structure; Ti-doped V-Sb oxides; VSbO4; Catalysts; Doping (additives); Fermi level; Oxidation; Positive ions; COOP; Ti-doped V-Sb oxides; VSbO4; Electronic structure
Año:2005
Volumen:107-108
Página de inicio:40
Página de fin:45
DOI: http://dx.doi.org/10.1016/j.cattod.2005.07.055
Título revista:Catalysis Today
Título revista abreviado:Catal Today
ISSN:09205861
CODEN:CATTE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09205861_v107-108_n_p40_Irigoyen

Referencias:

  • Grasselli, R.K., (1999) Catal. Today, 49, p. 141
  • Birchall, T., Sleight, A.W., (1976) Inorg. Chem., 15 (4), p. 868
  • Hansen, S., Ståhl, K., Nilsson, R., Andersson, A., (1993) J. Solid State Chem., 102, p. 340
  • Grasselli, R.K., (1997) Handbook of Heterogeneous Catalysis: Amoxidation, 5, p. 2302. , H. Knozinger J. Weitkamp Wiley New York
  • Irigoyen, B., Juan, A., Larrondo, S., Amadeo, N., (2001) J. Catal., 201, p. 169
  • Berry, F.J., Smart, L.E., Duhalde, S., (1996) Polyhedron, 15 (24), p. 651
  • Hoffmann, R., Lipscomb, W.N., (1962) J. Chem. Phys., 36, p. 2179
  • Hoffmann, R., (1963) J. Chem. Phys., 39, p. 1397
  • Hoffmann, R., (1988) Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, , Wiley-VCH New York
  • Landrum, G., (1997), http://www.overlap.chem.cornell.edu:8080/yaehmop.html, YAeHMOP, Cornell University; Irigoyen, B., Juan, A., Larrondo, S., Amadeo, N., (2003) Surf. Sci., 523, p. 252
  • Kubácek, P., Hoffmann, R., Havlas, Z., (1982) Organometallics, 1, p. 180
  • Hughbanks, T., Hoffmann, R., Whangbo, M.H., Stewart, K.R., Eisenstein, O., Canadell, E., (1982) J. Am. Chem. Soc., 104, p. 3876
  • Ammeter, J.H., Bürgi, H.B., Thibeaut, J.C., Hoffmann, R., (1978) J. Am. Chem. Soc., 100, p. 3686
  • Ramirez, R., Böhm, M.C., (1986) Int. J. Quantum Chem., 30, p. 391
  • Ramirez, R., Böhm, M.C., (1988) Int. J. Quantum Chem., 34, p. 571
  • Grunes, L.A., Leapman, R.D., Wilker, C.N., Hoffmann, R., (1982) Phys. Rev. B, 25, p. 7157
  • Strehlow, W.H., Cook, E.L., (1973) J. Phys. Chem. Ref. Data, 2, p. 163
  • Berry, F.J., Brett, M.E., Patterson, W.R., (1983) J. Chem. Soc. Dalton Trans., 9
  • Burdett, J.K., Hughbanks, T., (1985) Inorg. Chem., 24, p. 1741
  • Mattheiss, L.F., (1976) Phys. Rev. B, 13, p. 2433
  • Centi, G., Foresti, E., Guarneri, F., (1994) New Developments in Selective Oxidation II, 82, p. 293. , V., Cortés Corberán, S., Vic Bellón (Eds.)
  • Larrondo, S., Irigoyen, B., Baronetti, G., Amadeo, N., (2003) Appl. Catal. A, 250, p. 279

Citas:

---------- APA ----------
Irigoyen, B., Juan, A., Larrondo, S. & Amadeo, N. (2005) . The electronic structure of vanadium antimonate: A theoretical study. Catalysis Today, 107-108, 40-45.
http://dx.doi.org/10.1016/j.cattod.2005.07.055
---------- CHICAGO ----------
Irigoyen, B., Juan, A., Larrondo, S., Amadeo, N. "The electronic structure of vanadium antimonate: A theoretical study" . Catalysis Today 107-108 (2005) : 40-45.
http://dx.doi.org/10.1016/j.cattod.2005.07.055
---------- MLA ----------
Irigoyen, B., Juan, A., Larrondo, S., Amadeo, N. "The electronic structure of vanadium antimonate: A theoretical study" . Catalysis Today, vol. 107-108, 2005, pp. 40-45.
http://dx.doi.org/10.1016/j.cattod.2005.07.055
---------- VANCOUVER ----------
Irigoyen, B., Juan, A., Larrondo, S., Amadeo, N. The electronic structure of vanadium antimonate: A theoretical study. Catal Today. 2005;107-108:40-45.
http://dx.doi.org/10.1016/j.cattod.2005.07.055