Maryam Farsad

[ 1 ] - The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study

In this study, the theoretical calculations of CO dissociation were carried out on Cu-Fe alloy surface by a full-potential method, which made more accurate results especially on the prediction of adsorption energies. This process may be governed by either a direct route or a H-assisted via HCO and COH intermediates pathways. In comparison to the pure surface Fe (100), the presence of Cu atom en...