INTERACTION OF COMPLEXES WITH TRANSITION-MET ALS, ALLOYS AND METAL OXIDE SURFACES: APPLICATIONS TO PETROLEUM SCIENCE C. A.

TAFT Centro Brasileiro de Pesquisas Fisicas, Rua Dr. Xavier 5igaud, 150, Urca, 222290-180, Rio de Janeiro, RJ, Brazil J. B. L. MARTIN5 Universidade de Brasilia, Instituto de Quimica, Caixa Postal 04478, CEP 70919-970, DF, Brazil A. L. ALMEIDA and T. C. GUIMARE5 Universidade do Estado da Bahia-UNEB, CEP 41195-001, 5alvador, Bahia ABSTRACT: Surface chemistry has a long and distinguished history. Today, heterogenous catalysis serves as the basis for most petroleum and chemical technologies with substantial importance for the life sciences as weil as environmental protection and has been intensively investigated with the increasingly available tools of physics, quantum chemistry and surface. A particularly interesting and important area of catalysis and surface science is the interaction of water, diatomic molecules (CO,N2, NO, H2 and 02) and other molecules with transition metais, steel, alloys and metal oxide surfaces which can lead to breaking and making of chemical bonds and trigger important surface-catalyzed reactions. We emphasize the general aspects of the substrate-adsorbate interactions, i.e., geometrical, crystal structures, defects, acid-base, oxidation-reduction,surface reactions, experimental techniques and theoretical-computational modeling and simulation techniques. We review and discuss the results of theoretical-computational modeling and simulatiorl techniques on transition metais, alloys and metal oxides surfaces, focusing on MgO, SnO2, Ti02 and ZnO which have been investigated by our group. Charge transfer and the predissociative tilted state is used to describe the interaction between diatotomic molecules and metais. For the metal oxides we analyze adsorbtion and dissociation energetics,charge transfer, transition states, optimized geometries, lateral interactions, defects, impurities, vacancies, electronic structure, Fermi level, density of states, cluster and basis sets effects. The asphaltene fraction of crude oils is involved in several costly production problems arising from their interaction with Fe oxides. We discuss the adsorption of some heavy fractions of the crude oil on the iron minerals. 1. Invited International Review: Taft, C. A., Guimares, T. C., Pavo, A C.,and Lester, Jr., W. A.,1999, Int. Rev. Phys. Chem.j 18,163. 2. Invited International Review: Pavo, A, C., Taft, C. A., Guimares, T. C., Lester, W. A. Jr. 1994, Trends. Chem. Phys., 3, 109.. 3. Invited International Feature Review: Pavo, A. C. Guimares, T. C ., Leo, M. B. C., Mohallem, J. R. and Lester, W. A. Jr., 2001, J. Phys. Chem. A, 105,5. 4. Invited International Review: Pavo A. C , Taft, C. A., Guimares, T. C., Taft, C. A., Lester, , W. A., Jr., 1999, J. Mol. Struct.- THEOCHEM, 458, 99.