ADSORPTION AND REACTIVITY OF METHANOL ON METAL SURFACES
J. R. B. Gomes1, F. Illas2 and J. A. N. F. Gomes1
1
CEQUP, Dept. Química, Faculdade de Ciências da Univ. do Porto, 687, 4150 Porto2
Dept. de Química, Univ. de Barcelona, C/ Martí i Franqùes, 1, 08028 Barcelona
The interaction of methanol with transition metal surfaces has proven to be a fertile ground for surface science, providing a host of model system for fundamental studies [ 1] , and it has been studied intensively since Madix and co-workers published their influential TPD-based papers in 1978 and 1980 [ 2,3] .
The methanol oxidation products have been examined by a large variety of experimental techniques on the gas [ 1] and liquid phases [ 4] . In both cases, reaction products such as formaldehyde, formic acid (formate) and carbon dioxide have been detected. Thus, the reaction mechanism should have similar reaction paths.
In this communication, will be presented very recent theoretical results of the interaction of methanol and its oxidation products with a copper (111) metal surface. The interaction of the isolated methoxy (CH3O) species with the copper surface and of OH and CH3O species co-adsorbed on the metal surface will be also presented.
The cluster approach and the B3LYP (DFT) method have been employed in order to compute geometric and energetic parameters for the adsorbed species.
Financial support from FCT and project PRAXIS XXI is acknowledged. We thank also C4, CESCA-CEPBA for enabling access to the SP2 computer through TMR programme. JRBG thanks PRAXIS for a Ph.D. grant.
[ 1] - C. M. Friend and X. Xu, Annu. Rev. Phys. Chem. 42 (1991) 251.
[ 2] - R. J. Madix and I. E. Wachs, J. Catal. 53 (1978) 208.
[ 3] - M. Bowker and R. J. Madix, Surf. Sci. 95 (1980) 190.
[ 4] - R. Parsons and T. VanderNoot, J. Electroanal. Chem. 257 (1988) 9.