H2 dissociation on γ-Al2O3 supported Cu/Pd atoms: A DFT investigation

The density functional theory (DFT) was applied to investigate the promotion effects of single Cu and Pd atoms deposition on γ-Al2O3 surface for the adsorption and dissociation of H2 molecule, which is of importance for many catalysis reactions. Due to its strong Lewis acidity, the tri-coordinated surface Al site was identified to be the most preferable site for both Cu and Pd location. The inner surface electrons rearrangement from O to Al of alumina was found to be a key factor to stabilize the Cu/Pd adsorption configurations, rather than the total electrons transfer between Cu/Pd and the surface. It was found that the supported Cu and Pd atoms are more active for H2 dissociation than the clean γ-Al2O3 surface. The supported Pd is more active than Cu for H2 dissociation. In addition, the metal-support interaction of the γ-Al2O3 supported Cu/Pd atoms are more favored than the metal-metal interaction of the metal clusters for the H2 dissociated adsorption.