Vibration of small molecules on Pt(1 1 1) surface

Abstract

The adsorption of methanol and other small molecules onto transition metal surfaces is an important issue in electrochemistry, fuel cells, etc. Despite the overwhelming interest there are still unresolved issues beginning from the geometry of the adsorbed species to the correct assignments of different vibrational modes of the adsorbed molecules on the surface. In order to understand the adsorption processes, we have performed density functional theory (DFT) calculations for small molecules (methanol, formaldehyde, formic acid) on Pt(1 1 1) surfaces. We investigated the nature of the metal–ligand bonding in these adsorption processes using electron density difference and PDOS (partial density of states) methods. Ab initio vibration spectra have been calculated for these systems.