Influence of Pd on the adsorption of CO, COH, and HCO on Cu(111) surface

Abstract

We performed density functional theory (DFT) based calculations to investigate the adsorption of CO, COH, and HCO on Cu(111) and single Pd atom alloyed Cu(111). Results showed that addition of Pd atom in Cu(111) surface increases the adsorption energy of the adsorbates. The preference of the adsorbates to interact with Pd facilitates the increase in adsorption energy. The d-states of surface Pd in the single Pd atom doped Cu(111) is closer to the Fermi energy relative to the d-states of surface Cu in pure Cu(111) which explains the preference of adsorbates to interact with Pd. In addition, charge density distributions indicates the enhanced charge transfer between the surface and adsorbates in the presence of Pd.