Small Transition-Metal Mixed Clusters as Activators of the C-O Bond. FeCu-CO ( + = 6): A Theoretical Approach.

Binding of carbon monoxide, CO, and its activation on the surface of the FeCuCO ( + = 6) clusters are studied in this work. Using the BPW91/6-311 + G(2d) method, we have found that adsorption of the CO molecule on the surface of FeCu ( + = 6) clusters is thermochemically favorable. Atop and bridge CO cluster coordinations appear for pure, Fe and Cu, and mixed, FeCu and FeCu, clusters.

Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FeCO, = 1-20. A Theoretical Approach.

The chemical activation of the carbon monoxide (CO) molecule on the surface of iron clusters Fe ( = 1-20) is studied in this work. By means of density functional theory (DFT) all-electron calculations, we have found that the adsorption of CO over the bare magnetic Fe ( = 1-20) clusters is thermochemically favorable. The Fe-CO interaction increases the C-O bond length, from 1.