Bonding and vibrations of CHxO and CHx species (x = 1-3) on a palladium nanoparticle representing model catalysts

► CHx and CHxO species adsorbed on various sites of a Pd79 nanoparticle are studied. ► For that, density-functional calculations are performed. ► The structures, energies and vibrations of the adsorption complexes are considered. ► Low coordinated sites can bind by up to 20-50 kJ/mol stronger than the terrace sites. ► Spectroscopic detection of the adsorbates on terrace and edge Pd sites is addressed.