Chemistry of methanol on transition metal surfaces

Author: J. R. B. Gomes*+, J. A. N. F. Gomes and F. Illas

(b)Departament de Quimica Fisica Universitat de Barcelona, Marti i Franques 1 08028 Barcelona Spain

The reactions of alcohols on transition metal surfaces have been investigated in detail because of their importance in heterogeous catalysis (1). Due to the importance of methanol to industry, exemplified by its synthesis from syn-gas and its partial oxidation to formaldehyde over copper and silver based catalysts, numerous surface science investigations have been performed on methanol adsorption. Also, similar studies have been performed on intermediates and products generated during methanol reaction on these surfaces, such as methoxy, formaldehyde, formic acid, etc. In the present work, vibrational frequencies and geometric results from DFT quantum calculations obtained for methanol oxidation intermediates (5-7) adsorbed on transition metal surfaces will be presented and discussed. Also, it will be presented the reaction profile for methoxy radical yelding formaldehyde.

Keywords: DFT, CH3OH, TRANSITION METAL SURFACES, CHEMISORPTION, VIBRATIONAL FREQUENCIES

JRBG thanks PRAXIS for a doctoral scolarship (BD/5522/95).

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3- W. S. Sim, P. Gardner and D. A. King, J. Phys. Chem. 100 (1996) 12509.
4- A. L. Schwaner and J. M. White, J. Phys. Chem. B 101 (1997) 10414.
5- J. R. B. Gomes and J. A. N. F. Gomes, accepted for publication on THEOCHEM.
6- J. R. B. Gomes and J. A. N. F. Gomes, submitted for publication on Surf. Sci.
7- J. R. B. Gomes and J. A. N. F. Gomes, submitted for publication on Surf. Sci.

Contact name

Jose Richard Baptista Gomes

Contact Email address

[email protected]

Addresses

CEQUP/Faculdade de Ciencias da Universidade do Porto, Dept Quimica, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal

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