Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

Here, we report a theoretical investigation, based on density functional theory, into the role of the d-states occupation on the adsorption properties of CH₄, CO, H₂ and CH₃OH on 3d 13-atom transition-metal (TM₁₃) clusters (TM = Fe, Co, Ni, Cu).