Adsorption of CO on gas phase and zeolite supported gold monomers: A computational study

We report for the first time the interaction of carbon monoxide with gold monomer in three oxidation states 0, +1 and +3 on FAU zeolite support using density functional theory. The gas phase structures of the gold carbonyls are retained on the zeolite support with only a slight change in the O–C–Au bond angle. For the supported cluster the CO vibrational frequency shows a blue shift on going to higher oxidation states. The CO binding energies on the supported gold monomers are 1.01, 1.15 and 1.12 eV in the oxidation states 0, +1 and +3, respectively.