DFT calculations of the CO adsorption on Mn, Fe, Co, and Au deposited at MgO (100) and CdO (100)

Abstract Density functional calculations and the embedded cluster model have been utilized to examine the adsorption properties of CO molecules adsorbed on Mn, Fe, Co, and Au atoms deposited on O 2− , F, and F + sites of MgO and CdO terrace surfaces. The adsorption properties of CO have been analyzed with reference to the nature of the oxide support, pairwise and non-pairwise additivity, band gaps, associative adsorption, and electrostatic potentials. CO adsorption on an oxide support is drastically enhanced when CO is adsorbed on a metal deposited on this support. A dramatic change is found, and explained, when one compares the CO binding energy to O 2− and F sites. The formation of a strong bond at the support–metal interface has a considerable consequence on the metal–CO binding energy. The binding of CO is dominated by the metal–CO pairwise additive term. While the classical contributions to the electrostatic interactions are quite similar for the deposited metals, they are quite dissimilar when going from defect-free to defect-containing surfaces.